Butyl anthranilate (Predicted)

Basic Info

FADB-China IDP1215
Molecular NameButyl anthranilate
Basis for prediction Butyl p-hydroxybenzoate
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5895
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6717
Similarity (based on MCS)0.8667
2D StructureNo image
SMILESCCCCOC(=O)c1ccccc1N
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+0.9721
Human Intestinal AbsorptionHIA+0.9949
Caco-2 PermeabilityCaco2+0.7146
P-glycoprotein SubstrateNon-substrate0.7819
P-glycoprotein InhibitorNon-inhibitor0.8142
Non-inhibitor0.9822
Renal Organic Cation TransporterNon-inhibitor0.8446
Distribution
Subcellular localizationMitochondria0.6693
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8110
CYP450 2D6 SubstrateNon-substrate0.7399
CYP450 3A4 SubstrateNon-substrate0.6802
CYP450 1A2 InhibitorInhibitor0.9446
CYP450 2C9 InhibitorNon-inhibitor0.7588
CYP450 2D6 InhibitorNon-inhibitor0.8918
CYP450 2C19 InhibitorInhibitor0.7711
CYP450 3A4 InhibitorNon-inhibitor0.8577
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6293
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9388
Non-inhibitor0.9001
AMES ToxicityNon AMES toxic0.9584
CarcinogensNon-carcinogens0.7367
Fish ToxicityHigh FHMT0.9405
Tetrahymena Pyriformis ToxicityHigh TPT0.9772
Honey Bee ToxicityLow HBT0.7273
BiodegradationReady biodegradable0.8058
Acute Oral ToxicityIII0.7891
Carcinogenicity (Three-class)Non-required0.5629

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4822LogS
Caco-2 Permeability1.5355LogPapp, cm/s
Rat Acute Toxicity1.6182LD50, mol/kg
Fish Toxicity0.8578pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4891pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link