Acetorphine (Predicted)

Basic Info

FADB-China IDP0934
Molecular NameAcetorphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3420
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8921
Similarity (based on MCS)0.6364
2D StructureNo image
SMILESCCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5
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+0.9723
Human Intestinal AbsorptionHIA+0.9947
Caco-2 PermeabilityCaco2+0.7133
P-glycoprotein SubstrateSubstrate0.8903
P-glycoprotein InhibitorInhibitor0.8607
Non-inhibitor0.8035
Renal Organic Cation TransporterNon-inhibitor0.6666
Distribution
Subcellular localizationMitochondria0.4036
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8534
CYP450 2D6 SubstrateSubstrate0.5920
CYP450 3A4 SubstrateSubstrate0.7738
CYP450 1A2 InhibitorNon-inhibitor0.9387
CYP450 2C9 InhibitorNon-inhibitor0.8994
CYP450 2D6 InhibitorNon-inhibitor0.6577
CYP450 2C19 InhibitorNon-inhibitor0.8891
CYP450 3A4 InhibitorNon-inhibitor0.7808
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9432
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8988
Non-inhibitor0.8646
AMES ToxicityNon AMES toxic0.7809
CarcinogensNon-carcinogens0.9381
Fish ToxicityHigh FHMT0.9850
Tetrahymena Pyriformis ToxicityHigh TPT0.9989
Honey Bee ToxicityHigh HBT0.5431
BiodegradationNot ready biodegradable0.9884
Acute Oral ToxicityIII0.5543
Carcinogenicity (Three-class)Non-required0.5717

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.3678LogS
Caco-2 Permeability1.3025LogPapp, cm/s
Rat Acute Toxicity3.3149LD50, mol/kg
Fish Toxicity0.6634pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9216pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link