Pholcodine (Predicted)

Basic Info

FADB-China IDP0964
Molecular NamePholcodine
Basis for prediction Morphine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7021
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9778
Similarity (based on MCS)0.7241
2D StructureNo image
SMILESCN1CCC23c4c5ccc(OCCN6CCOCC6)c4OC2C(O)C=CC3C1C5
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+0.9933
Human Intestinal AbsorptionHIA+0.9409
Caco-2 PermeabilityCaco2+0.7652
P-glycoprotein SubstrateSubstrate0.9095
P-glycoprotein InhibitorInhibitor0.6444
Inhibitor0.5658
Renal Organic Cation TransporterInhibitor0.6499
Distribution
Subcellular localizationMitochondria0.5689
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7242
CYP450 2D6 SubstrateSubstrate0.7386
CYP450 3A4 SubstrateSubstrate0.7194
CYP450 1A2 InhibitorNon-inhibitor0.9111
CYP450 2C9 InhibitorNon-inhibitor0.9379
CYP450 2D6 InhibitorNon-inhibitor0.5619
CYP450 2C19 InhibitorNon-inhibitor0.8287
CYP450 3A4 InhibitorNon-inhibitor0.9489
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7580
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7212
Non-inhibitor0.7553
AMES ToxicityNon AMES toxic0.8090
CarcinogensNon-carcinogens0.9644
Fish ToxicityHigh FHMT0.8675
Tetrahymena Pyriformis ToxicityHigh TPT0.9572
Honey Bee ToxicityLow HBT0.6276
BiodegradationNot ready biodegradable0.9972
Acute Oral ToxicityIII0.7537
Carcinogenicity (Three-class)Non-required0.6191

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6803LogS
Caco-2 Permeability0.9765LogPapp, cm/s
Rat Acute Toxicity2.5721LD50, mol/kg
Fish Toxicity0.9924pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6538pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link