1,3-Dedimethyl-1,3-Divinyl Heme
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Identification
- Generic Name
- 1,3-Dedimethyl-1,3-Divinyl Heme
- DrugBank Accession Number
- DB02199
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 640.509
Monoisotopic: 640.177297665 - Chemical Formula
- C36H32FeN4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- QAAYYMOFLAXZMF-ZSQORRHCSA-N
- InChI
- InChI=1S/C36H32N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H,41,42)(H,43,44);/q-4;+4/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;
- IUPAC Name
- 3-[20-(2-carboxyethyl)-9,10,14,15-tetraethenyl-5,19-dimethyl-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-3,5,7,9,11,13,15,17,19,21(24)-decaen-4-yl]propanoic acid
- SMILES
- CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5N6C(=CC7=C(C=C)C(C=C)=C8C=C1N2[Fe]6(N34)N78)C(C=C)=C5C=C
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 0.136 mg/mL ALOGPS logP 4.31 ALOGPS logP 9.03 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.68 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.32 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 179.06 m3·mol-1 Chemaxon Polarizability 72.04 Å3 Chemaxon Number of Rings 8 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 - 0.7807 Blood Brain Barrier + 0.5166 Caco-2 permeable - 0.5898 P-glycoprotein substrate Substrate 0.6918 P-glycoprotein inhibitor I Non-inhibitor 0.6631 P-glycoprotein inhibitor II Non-inhibitor 0.8118 Renal organic cation transporter Non-inhibitor 0.776 CYP450 2C9 substrate Non-substrate 0.7403 CYP450 2D6 substrate Non-substrate 0.8176 CYP450 3A4 substrate Substrate 0.5697 CYP450 1A2 substrate Inhibitor 0.6099 CYP450 2C9 inhibitor Non-inhibitor 0.7508 CYP450 2D6 inhibitor Non-inhibitor 0.5761 CYP450 2C19 inhibitor Non-inhibitor 0.7823 CYP450 3A4 inhibitor Non-inhibitor 0.7775 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7182 Ames test Non AMES toxic 0.5918 Carcinogenicity Non-carcinogens 0.8974 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6615 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9214 hERG inhibition (predictor II) Non-inhibitor 0.8895
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52