Risocaine (Predicted)

Basic Info

FADB-China IDP2434
Molecular NameRisocaine
Basis for prediction Benzocaine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8293
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9206
Similarity (based on MCS)0.9231
2D StructureNo image
SMILESCCCOC(=O)c1ccc(N)cc1
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+0.9800
Human Intestinal AbsorptionHIA+0.9956
Caco-2 PermeabilityCaco2+0.7200
P-glycoprotein SubstrateNon-substrate0.8097
P-glycoprotein InhibitorNon-inhibitor0.9201
Non-inhibitor0.9726
Renal Organic Cation TransporterNon-inhibitor0.8581
Distribution
Subcellular localizationMitochondria0.4925
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8454
CYP450 2D6 SubstrateNon-substrate0.7679
CYP450 3A4 SubstrateNon-substrate0.6949
CYP450 1A2 InhibitorInhibitor0.8890
CYP450 2C9 InhibitorNon-inhibitor0.7903
CYP450 2D6 InhibitorNon-inhibitor0.9174
CYP450 2C19 InhibitorInhibitor0.7076
CYP450 3A4 InhibitorNon-inhibitor0.8245
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7152
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9394
Non-inhibitor0.9389
AMES ToxicityNon AMES toxic0.8841
CarcinogensNon-carcinogens0.6594
Fish ToxicityHigh FHMT0.6314
Tetrahymena Pyriformis ToxicityHigh TPT0.9822
Honey Bee ToxicityLow HBT0.6539
BiodegradationReady biodegradable0.8259
Acute Oral ToxicityIII0.6977
Carcinogenicity (Three-class)Non-required0.4985

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4422LogS
Caco-2 Permeability1.5193LogPapp, cm/s
Rat Acute Toxicity1.9727LD50, mol/kg
Fish Toxicity1.1759pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6525pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link