Nalbuphine (Predicted)

Basic Info

FADB-China IDP0942
Molecular NameNalbuphine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4651
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8595
Similarity (based on MCS)0.5667
2D StructureNo image
SMILESOc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314
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+0.9642
Human Intestinal AbsorptionHIA+0.9680
Caco-2 PermeabilityCaco2+0.7337
P-glycoprotein SubstrateSubstrate0.8532
P-glycoprotein InhibitorNon-inhibitor0.8781
Non-inhibitor0.8923
Renal Organic Cation TransporterInhibitor0.5431
Distribution
Subcellular localizationMitochondria0.4758
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8645
CYP450 2D6 SubstrateSubstrate0.5896
CYP450 3A4 SubstrateSubstrate0.5919
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9421
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9029
CYP450 3A4 InhibitorNon-inhibitor0.9300
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9562
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7470
Non-inhibitor0.8054
AMES ToxicityNon AMES toxic0.6897
CarcinogensNon-carcinogens0.9598
Fish ToxicityHigh FHMT0.5436
Tetrahymena Pyriformis ToxicityHigh TPT0.8758
Honey Bee ToxicityLow HBT0.6156
BiodegradationNot ready biodegradable0.9796
Acute Oral ToxicityIII0.5841
Carcinogenicity (Three-class)Non-required0.5375

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.3488LogS
Caco-2 Permeability0.6927LogPapp, cm/s
Rat Acute Toxicity2.6502LD50, mol/kg
Fish Toxicity1.5085pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4195pIGC50, ug/L

References

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