Heroin (Predicted)

Basic Info

FADB-China IDP0935
Molecular NameHeroin
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6322
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9333
Similarity (based on MCS)0.7778
2D StructureNo image
SMILESCC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9892
Human Intestinal AbsorptionHIA+0.9932
Caco-2 PermeabilityCaco2+0.7924
P-glycoprotein SubstrateSubstrate0.8370
P-glycoprotein InhibitorInhibitor0.8674
Non-inhibitor0.6816
Renal Organic Cation TransporterNon-inhibitor0.5372
Distribution
Subcellular localizationMitochondria0.4401
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8192
CYP450 2D6 SubstrateSubstrate0.6599
CYP450 3A4 SubstrateSubstrate0.7803
CYP450 1A2 InhibitorNon-inhibitor0.7994
CYP450 2C9 InhibitorNon-inhibitor0.8162
CYP450 2D6 InhibitorNon-inhibitor0.6335
CYP450 2C19 InhibitorNon-inhibitor0.8059
CYP450 3A4 InhibitorNon-inhibitor0.8072
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8335
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9038
Non-inhibitor0.9086
AMES ToxicityNon AMES toxic0.6935
CarcinogensNon-carcinogens0.9341
Fish ToxicityHigh FHMT0.9891
Tetrahymena Pyriformis ToxicityHigh TPT0.9773
Honey Bee ToxicityHigh HBT0.5090
BiodegradationNot ready biodegradable0.9696
Acute Oral ToxicityIII0.7187
Carcinogenicity (Three-class)Non-required0.5810

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0399LogS
Caco-2 Permeability1.4109LogPapp, cm/s
Rat Acute Toxicity2.8951LD50, mol/kg
Fish Toxicity0.3013pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9859pIGC50, ug/L

References

TitleData Sources
Source DrugBank, FRCD, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link