3-Methylhexane (Predicted)

Basic Info

FADB-China IDP2622
Molecular Name3-Methylhexane
Basis for prediction 1,3-dimethylamylamine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5500
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.4848
Similarity (based on MCS)0.8750
2D StructureNo image
SMILESCCCC(C)CC
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+0.9852
Human Intestinal AbsorptionHIA+0.9898
Caco-2 PermeabilityCaco2+0.8078
P-glycoprotein SubstrateNon-substrate0.6792
P-glycoprotein InhibitorNon-inhibitor0.8912
Non-inhibitor0.7550
Renal Organic Cation TransporterNon-inhibitor0.9048
Distribution
Subcellular localizationLysosome0.4936
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8276
CYP450 2D6 SubstrateNon-substrate0.7681
CYP450 3A4 SubstrateNon-substrate0.6822
CYP450 1A2 InhibitorNon-inhibitor0.6579
CYP450 2C9 InhibitorNon-inhibitor0.9294
CYP450 2D6 InhibitorNon-inhibitor0.9318
CYP450 2C19 InhibitorNon-inhibitor0.9447
CYP450 3A4 InhibitorNon-inhibitor0.9823
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7775
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8953
Non-inhibitor0.8127
AMES ToxicityNon AMES toxic0.9912
CarcinogensCarcinogens 0.6985
Fish ToxicityHigh FHMT0.8424
Tetrahymena Pyriformis ToxicityHigh TPT0.9706
Honey Bee ToxicityHigh HBT0.7799
BiodegradationReady biodegradable0.5915
Acute Oral ToxicityIV0.4727
Carcinogenicity (Three-class)Non-required0.5634

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3759LogS
Caco-2 Permeability1.5439LogPapp, cm/s
Rat Acute Toxicity1.2856LD50, mol/kg
Fish Toxicity0.5244pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.0063pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, T3DB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link