Octanoate (Predicted)

Basic Info

FADB-China IDP1621
Molecular NameOctanoate
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3548
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8750
Similarity (based on MCS)0.6667
2D StructureNo image
SMILESCCCCCCCC(=O)[O-]
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+0.9756
Human Intestinal AbsorptionHIA+0.9602
Caco-2 PermeabilityCaco2+0.8019
P-glycoprotein SubstrateNon-substrate0.7441
P-glycoprotein InhibitorNon-inhibitor0.9721
Non-inhibitor0.9533
Renal Organic Cation TransporterNon-inhibitor0.9169
Distribution
Subcellular localizationPlasma membrane0.6002
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8259
CYP450 2D6 SubstrateNon-substrate0.8900
CYP450 3A4 SubstrateNon-substrate0.7149
CYP450 1A2 InhibitorInhibitor0.6478
CYP450 2C9 InhibitorNon-inhibitor0.9108
CYP450 2D6 InhibitorNon-inhibitor0.9444
CYP450 2C19 InhibitorNon-inhibitor0.9432
CYP450 3A4 InhibitorNon-inhibitor0.9737
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9459
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8595
Non-inhibitor0.9162
AMES ToxicityNon AMES toxic0.9868
CarcinogensCarcinogens 0.5000
Fish ToxicityHigh FHMT0.9204
Tetrahymena Pyriformis ToxicityHigh TPT0.8900
Honey Bee ToxicityHigh HBT0.6812
BiodegradationReady biodegradable0.9701
Acute Oral ToxicityIII0.7711
Carcinogenicity (Three-class)Non-required0.7008

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.2675LogS
Caco-2 Permeability1.2700LogPapp, cm/s
Rat Acute Toxicity1.5450LD50, mol/kg
Fish Toxicity0.9436pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1248pIGC50, ug/L

References

TitleData Sources
Source T3DB
PubChem LinkURL Link