Identification
- Generic Name
- 12-Phenylheme
- DrugBank Accession Number
- DB02468
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 12-Phenylheme (DB02468)
- Weight
- Average: 694.599
Monoisotopic: 694.224247857 - Chemical Formula
- C40H38FeN4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeme oxygenase 1 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ULDWFUFUNJMSCJ-ZXHVEAKLSA-N
- InChI
- InChI=1S/C40H38N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H,45,46)(H,47,48);/q-4;+6/b30-18-,33-19-,34-20-,39-38-;
- IUPAC Name
- 5,9-bis(2-carboxyethyl)-15,20-diethenyl-4,10,14,19-tetramethyl-17-phenyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3,5,7,9,11,13,15,17,21(24)-nonaene-1,1-bis(ylium)
- SMILES
- CC1C(C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(C)C(C=C)=C8N7[Fe++]6(N34)N2C1=C8C1=CC=CC=C1)C(C)=C5CCC(O)=O
References
- General References
- Not Available
- External Links
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00274 mg/mL ALOGPS logP 6.4 ALOGPS logP 8.64 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 3.56 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.32 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 194.59 m3·mol-1 Chemaxon Polarizability 78.93 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5334 Blood Brain Barrier - 0.5405 Caco-2 permeable - 0.591 P-glycoprotein substrate Substrate 0.6696 P-glycoprotein inhibitor I Non-inhibitor 0.5288 P-glycoprotein inhibitor II Inhibitor 0.5836 Renal organic cation transporter Non-inhibitor 0.8268 CYP450 2C9 substrate Non-substrate 0.7234 CYP450 2D6 substrate Non-substrate 0.8156 CYP450 3A4 substrate Substrate 0.6078 CYP450 1A2 substrate Inhibitor 0.6165 CYP450 2C9 inhibitor Non-inhibitor 0.6944 CYP450 2D6 inhibitor Non-inhibitor 0.5786 CYP450 2C19 inhibitor Non-inhibitor 0.743 CYP450 3A4 inhibitor Non-inhibitor 0.6986 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6002 Ames test Non AMES toxic 0.6101 Carcinogenicity Non-carcinogens 0.859 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6815 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9453 hERG inhibition (predictor II) Non-inhibitor 0.8682
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Signal transducer activity
- Specific Function
- Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the a...
- Gene Name
- HMOX1
- Uniprot ID
- P09601
- Uniprot Name
- Heme oxygenase 1
- Molecular Weight
- 32818.345 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17