Buprenorphine hydrochloride (Predicted)

Basic Info

FADB-China IDP0966
Molecular NameBuprenorphine hydrochloride
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3858
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8570
Similarity (based on MCS)0.4359
2D StructureNo image
SMILESCOC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5.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+0.9364
Human Intestinal AbsorptionHIA+0.9714
Caco-2 PermeabilityCaco2+0.6424
P-glycoprotein SubstrateSubstrate0.8961
P-glycoprotein InhibitorNon-inhibitor0.5647
Non-inhibitor0.5367
Renal Organic Cation TransporterInhibitor0.5629
Distribution
Subcellular localizationMitochondria0.4097
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7999
CYP450 2D6 SubstrateSubstrate0.7874
CYP450 3A4 SubstrateSubstrate0.8287
CYP450 1A2 InhibitorNon-inhibitor0.8475
CYP450 2C9 InhibitorNon-inhibitor0.8521
CYP450 2D6 InhibitorNon-inhibitor0.6299
CYP450 2C19 InhibitorNon-inhibitor0.6369
CYP450 3A4 InhibitorNon-inhibitor0.7907
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8709
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8276
Non-inhibitor0.5638
AMES ToxicityNon AMES toxic0.6884
CarcinogensNon-carcinogens0.9082
Fish ToxicityHigh FHMT0.9051
Tetrahymena Pyriformis ToxicityHigh TPT0.9828
Honey Bee ToxicityLow HBT0.5573
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5620
Carcinogenicity (Three-class)Non-required0.5567

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.7839LogS
Caco-2 Permeability1.1210LogPapp, cm/s
Rat Acute Toxicity3.0614LD50, mol/kg
Fish Toxicity0.9121pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7484pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link