12-Hydroxydodecanoic Acid (Predicted)

Basic Info

FADB-China IDP1620
Molecular Name12-Hydroxydodecanoic Acid
Basis for prediction Adipic acid
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4390
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8750
Similarity (based on MCS)0.4706
2D StructureNo image
SMILESO=C(O)CCCCCCCCCCCO
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+0.7144
Human Intestinal AbsorptionHIA+0.9418
Caco-2 PermeabilityCaco2-0.5855
P-glycoprotein SubstrateNon-substrate0.7351
P-glycoprotein InhibitorNon-inhibitor0.9791
Non-inhibitor0.9252
Renal Organic Cation TransporterNon-inhibitor0.8989
Distribution
Subcellular localizationMitochondria0.8504
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8418
CYP450 2D6 SubstrateNon-substrate0.8931
CYP450 3A4 SubstrateNon-substrate0.7786
CYP450 1A2 InhibitorNon-inhibitor0.9088
CYP450 2C9 InhibitorNon-inhibitor0.9043
CYP450 2D6 InhibitorNon-inhibitor0.9707
CYP450 2C19 InhibitorNon-inhibitor0.9622
CYP450 3A4 InhibitorNon-inhibitor0.9543
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9759
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9462
Non-inhibitor0.9276
AMES ToxicityNon AMES toxic0.9486
CarcinogensNon-carcinogens0.7964
Fish ToxicityLow FHMT0.5099
Tetrahymena Pyriformis ToxicityLow TPT0.7251
Honey Bee ToxicityHigh HBT0.6594
BiodegradationReady biodegradable0.9364
Acute Oral ToxicityIII0.5988
Carcinogenicity (Three-class)Non-required0.7159

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.6845LogS
Caco-2 Permeability0.9866LogPapp, cm/s
Rat Acute Toxicity1.3311LD50, mol/kg
Fish Toxicity3.1761pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6590pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link