Butyl 4-aminobenzoate (Predicted)

Basic Info

FADB-China IDP1227
Molecular NameButyl 4-aminobenzoate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8085
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7234
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCCCCOC(=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+0.9826
Human Intestinal AbsorptionHIA+0.9961
Caco-2 PermeabilityCaco2+0.7287
P-glycoprotein SubstrateNon-substrate0.7614
P-glycoprotein InhibitorNon-inhibitor0.9294
Non-inhibitor0.9838
Renal Organic Cation TransporterNon-inhibitor0.8367
Distribution
Subcellular localizationMitochondria0.4471
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8338
CYP450 2D6 SubstrateNon-substrate0.7332
CYP450 3A4 SubstrateNon-substrate0.6998
CYP450 1A2 InhibitorInhibitor0.9249
CYP450 2C9 InhibitorNon-inhibitor0.7516
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorInhibitor0.8548
CYP450 3A4 InhibitorNon-inhibitor0.7217
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7289
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9493
Non-inhibitor0.9351
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.6958
Fish ToxicityHigh FHMT0.8276
Tetrahymena Pyriformis ToxicityHigh TPT0.9846
Honey Bee ToxicityLow HBT0.6484
BiodegradationReady biodegradable0.8039
Acute Oral ToxicityIII0.6807
Carcinogenicity (Three-class)Non-required0.5475

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0177LogS
Caco-2 Permeability1.5063LogPapp, cm/s
Rat Acute Toxicity1.9942LD50, mol/kg
Fish Toxicity0.9931pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8002pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link