(-)-Heroin hydrochloride (Predicted)

Basic Info

FADB-China IDP0969
Molecular Name(-)-Heroin hydrochloride
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6250
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9333
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341.Cl
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+0.9862
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7479
P-glycoprotein SubstrateSubstrate0.8095
P-glycoprotein InhibitorInhibitor0.7861
Non-inhibitor0.5785
Renal Organic Cation TransporterNon-inhibitor0.5616
Distribution
Subcellular localizationLysosome0.4689
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7806
CYP450 2D6 SubstrateSubstrate0.5227
CYP450 3A4 SubstrateSubstrate0.8002
CYP450 1A2 InhibitorNon-inhibitor0.7324
CYP450 2C9 InhibitorNon-inhibitor0.7995
CYP450 2D6 InhibitorNon-inhibitor0.6459
CYP450 2C19 InhibitorNon-inhibitor0.6558
CYP450 3A4 InhibitorNon-inhibitor0.8249
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7875
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8978
Non-inhibitor0.8980
AMES ToxicityNon AMES toxic0.6334
CarcinogensNon-carcinogens0.8993
Fish ToxicityHigh FHMT0.9929
Tetrahymena Pyriformis ToxicityHigh TPT0.9906
Honey Bee ToxicityLow HBT0.5491
BiodegradationNot ready biodegradable0.9911
Acute Oral ToxicityIII0.6923
Carcinogenicity (Three-class)Non-required0.5255

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3681LogS
Caco-2 Permeability1.3999LogPapp, cm/s
Rat Acute Toxicity2.8257LD50, mol/kg
Fish Toxicity0.2344pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0358pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link