Cocinic Acid (Predicted)

Basic Info

FADB-China IDP0949
Molecular NameCocinic Acid
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6627
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9368
Similarity (based on MCS)0.8400
2D StructureNo image
SMILESCOc1cc(C(=O)O)c2c3c1OC1C(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+0.9639
Human Intestinal AbsorptionHIA+0.9648
Caco-2 PermeabilityCaco2+0.7935
P-glycoprotein SubstrateSubstrate0.8989
P-glycoprotein InhibitorNon-inhibitor0.7303
Non-inhibitor0.9274
Renal Organic Cation TransporterInhibitor0.5087
Distribution
Subcellular localizationMitochondria0.5142
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7879
CYP450 2D6 SubstrateSubstrate0.7960
CYP450 3A4 SubstrateSubstrate0.7756
CYP450 1A2 InhibitorNon-inhibitor0.7790
CYP450 2C9 InhibitorNon-inhibitor0.8779
CYP450 2D6 InhibitorInhibitor0.5085
CYP450 2C19 InhibitorNon-inhibitor0.8090
CYP450 3A4 InhibitorNon-inhibitor0.8708
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7681
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9486
Non-inhibitor0.8902
AMES ToxicityNon AMES toxic0.8838
CarcinogensNon-carcinogens0.9614
Fish ToxicityHigh FHMT0.9732
Tetrahymena Pyriformis ToxicityHigh TPT0.9526
Honey Bee ToxicityLow HBT0.5184
BiodegradationNot ready biodegradable0.9816
Acute Oral ToxicityIII0.5696
Carcinogenicity (Three-class)Non-required0.6423

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4868LogS
Caco-2 Permeability0.9953LogPapp, cm/s
Rat Acute Toxicity2.9136LD50, mol/kg
Fish Toxicity0.6848pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8788pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link