Hydrastine (Predicted)

Basic Info

FADB-China IDP0181
Molecular NameHydrastine
Basis for prediction Noscapine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7464
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9126
Similarity (based on MCS)0.9333
2D StructureNo image
SMILESCOc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3
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+0.9480
Human Intestinal AbsorptionHIA+0.9971
Caco-2 PermeabilityCaco2+0.8190
P-glycoprotein SubstrateSubstrate0.7137
P-glycoprotein InhibitorInhibitor0.7040
Inhibitor0.5999
Renal Organic Cation TransporterNon-inhibitor0.5366
Distribution
Subcellular localizationLysosome0.4432
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8495
CYP450 2D6 SubstrateNon-substrate0.5608
CYP450 3A4 SubstrateSubstrate0.7251
CYP450 1A2 InhibitorNon-inhibitor0.9007
CYP450 2C9 InhibitorInhibitor0.8950
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorInhibitor0.8994
CYP450 3A4 InhibitorInhibitor0.8035
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5827
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9227
Non-inhibitor0.9140
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.9372
Fish ToxicityHigh FHMT0.9364
Tetrahymena Pyriformis ToxicityHigh TPT0.8652
Honey Bee ToxicityLow HBT0.5922
BiodegradationNot ready biodegradable0.6580
Acute Oral ToxicityIII0.7536
Carcinogenicity (Three-class)Non-required0.5569

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.5576LogS
Caco-2 Permeability1.7154LogPapp, cm/s
Rat Acute Toxicity2.5105LD50, mol/kg
Fish Toxicity0.7160pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5594pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link