Isocaine (Predicted)

Basic Info

FADB-China IDP2435
Molecular NameIsocaine
Basis for prediction Benzocaine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7857
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8832
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCC(C)COC(=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+0.9646
Human Intestinal AbsorptionHIA+0.9945
Caco-2 PermeabilityCaco2+0.7497
P-glycoprotein SubstrateNon-substrate0.8248
P-glycoprotein InhibitorNon-inhibitor0.9551
Non-inhibitor0.9339
Renal Organic Cation TransporterNon-inhibitor0.8803
Distribution
Subcellular localizationMitochondria0.4905
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8513
CYP450 2D6 SubstrateNon-substrate0.7496
CYP450 3A4 SubstrateNon-substrate0.6473
CYP450 1A2 InhibitorInhibitor0.7500
CYP450 2C9 InhibitorNon-inhibitor0.8796
CYP450 2D6 InhibitorNon-inhibitor0.8777
CYP450 2C19 InhibitorNon-inhibitor0.8803
CYP450 3A4 InhibitorNon-inhibitor0.9339
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8241
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9845
Non-inhibitor0.9586
AMES ToxicityNon AMES toxic0.8449
CarcinogensNon-carcinogens0.5181
Fish ToxicityHigh FHMT0.9122
Tetrahymena Pyriformis ToxicityHigh TPT0.9764
Honey Bee ToxicityLow HBT0.5669
BiodegradationReady biodegradable0.6275
Acute Oral ToxicityIII0.7035
Carcinogenicity (Three-class)Non-required0.5507

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.9865LogS
Caco-2 Permeability1.5287LogPapp, cm/s
Rat Acute Toxicity1.9221LD50, mol/kg
Fish Toxicity0.8610pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5319pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link