Chemoinformaics analysis of 2-methylhexan-1-ol
Molecular Weight | 116.204 | nRot | 4 |
Heavy Atom Molecular Weight | 100.076 | nRig | 0 |
Exact Molecular Weight | 116.12 | nRing | 0 |
Solubility: LogS | -1.6 | nHRing | 0 |
Solubility: LogP | 2.331 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 23.1607 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.594 |
Synth | 2.442 |
Natural Product Likeliness | 1.637 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.004 |
CACO-2 | -4.145 |
MDCK | 0.0000254 |
BBB | 0.987 |
PPB | 0.715488 |
VDSS | 0.976 |
FU | 0.323166 |
CYP1A2-inh | 0.681 |
CYP1A2-sub | 0.806 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.662 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.458 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.256 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.165 |
CL | 9.464 |
T12 | 0.709 |
hERG | 0.022 |
Ames | 0.007 |
ROA | 0.082 |
SkinSen | 0.512 |
Carcinogencity | 0.135 |
EI | 0.987 |
Respiratory | 0.056 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.956664 |