Diacetyldeuteroheme
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Identification
- Generic Name
- Diacetyldeuteroheme
- DrugBank Accession Number
- DB03418
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 648.486
Monoisotopic: 648.167126909 - Chemical Formula
- C34H32FeN4O6
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YTEJZYYPHLALHQ-IDTMDVKXSA-K
- InChI
- InChI=1S/C34H35N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H6-,35,36,37,38,39,40,41,42,43,44);/q-1;+4/p-3/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;
- IUPAC Name
- 3-[15-acetyl-20-(2-carboxyethyl)-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-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(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
- SMILES
- CC(=O)C1=C(C)C2=CC3=C(C(O)=C)C(C)=C4C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C1N2[Fe]6(N78)N34)C(CCC(O)=O)=C5C
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 0.601 mg/mL ALOGPS logP 3.67 ALOGPS logP 5.31 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.65 Chemaxon pKa (Strongest Basic) -5.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 131.62 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 172.38 m3·mol-1 Chemaxon Polarizability 71.33 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 - 0.7774 Blood Brain Barrier - 0.634 Caco-2 permeable - 0.5878 P-glycoprotein substrate Substrate 0.6528 P-glycoprotein inhibitor I Non-inhibitor 0.5234 P-glycoprotein inhibitor II Inhibitor 0.5811 Renal organic cation transporter Non-inhibitor 0.7839 CYP450 2C9 substrate Non-substrate 0.727 CYP450 2D6 substrate Non-substrate 0.8154 CYP450 3A4 substrate Substrate 0.6124 CYP450 1A2 substrate Inhibitor 0.5758 CYP450 2C9 inhibitor Non-inhibitor 0.7222 CYP450 2D6 inhibitor Non-inhibitor 0.6173 CYP450 2C19 inhibitor Non-inhibitor 0.738 CYP450 3A4 inhibitor Non-inhibitor 0.5975 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6166 Ames test Non AMES toxic 0.5963 Carcinogenicity Non-carcinogens 0.871 Biodegradation Not ready biodegradable 0.9948 Rat acute toxicity 2.6500 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8607 hERG inhibition (predictor II) Non-inhibitor 0.8683
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