Etienic acid (Predicted)

Basic Info

FADB-China IDP2315
Molecular NameEtienic acid
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7170
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7789
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)O)CCC12
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+0.9481
Human Intestinal AbsorptionHIA+0.9973
Caco-2 PermeabilityCaco2+0.7552
P-glycoprotein SubstrateSubstrate0.6158
P-glycoprotein InhibitorNon-inhibitor0.5569
Non-inhibitor0.9246
Renal Organic Cation TransporterNon-inhibitor0.7415
Distribution
Subcellular localizationMitochondria0.8879
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8240
CYP450 2D6 SubstrateNon-substrate0.9375
CYP450 3A4 SubstrateSubstrate0.7402
CYP450 1A2 InhibitorNon-inhibitor0.8666
CYP450 2C9 InhibitorNon-inhibitor0.9529
CYP450 2D6 InhibitorNon-inhibitor0.9516
CYP450 2C19 InhibitorNon-inhibitor0.9295
CYP450 3A4 InhibitorNon-inhibitor0.8850
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9344
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9271
Non-inhibitor0.8517
AMES ToxicityNon AMES toxic0.9471
CarcinogensNon-carcinogens0.9578
Fish ToxicityHigh FHMT0.9926
Tetrahymena Pyriformis ToxicityHigh TPT0.8642
Honey Bee ToxicityHigh HBT0.8326
BiodegradationNot ready biodegradable0.9322
Acute Oral ToxicityIII0.5650
Carcinogenicity (Three-class)Non-required0.4811

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0194LogS
Caco-2 Permeability1.3493LogPapp, cm/s
Rat Acute Toxicity1.9213LD50, mol/kg
Fish Toxicity0.4727pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8310pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link