Diacetyldeuteroheme

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

Reduce drug development failure rates
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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
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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
PubChem Compound
131704243
PubChem Substance
46505376
PDBe Ligand
DDH

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.601 mg/mLALOGPS
logP3.67ALOGPS
logP5.31Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.65Chemaxon
pKa (Strongest Basic)-5.1Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area131.62 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity172.38 m3·mol-1Chemaxon
Polarizability71.33 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7774
Blood Brain Barrier-0.634
Caco-2 permeable-0.5878
P-glycoprotein substrateSubstrate0.6528
P-glycoprotein inhibitor INon-inhibitor0.5234
P-glycoprotein inhibitor IIInhibitor0.5811
Renal organic cation transporterNon-inhibitor0.7839
CYP450 2C9 substrateNon-substrate0.727
CYP450 2D6 substrateNon-substrate0.8154
CYP450 3A4 substrateSubstrate0.6124
CYP450 1A2 substrateInhibitor0.5758
CYP450 2C9 inhibitorNon-inhibitor0.7222
CYP450 2D6 inhibitorNon-inhibitor0.6173
CYP450 2C19 inhibitorNon-inhibitor0.738
CYP450 3A4 inhibitorNon-inhibitor0.5975
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6166
Ames testNon AMES toxic0.5963
CarcinogenicityNon-carcinogens0.871
BiodegradationNot ready biodegradable0.9948
Rat acute toxicity2.6500 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8607
hERG inhibition (predictor II)Non-inhibitor0.8683
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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