Chemoinformaics analysis of 3-Hexanol
Molecular Weight | 102.177 | nRot | 3 |
Heavy Atom Molecular Weight | 88.065 | nRig | 1 |
Exact Molecular Weight | 102.104 | nRing | 0 |
Solubility: LogS | -6.637 | nHRing | 0 |
Solubility: LogP | 5.849 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 20.1571 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.426 |
Synth | 2.998 |
Natural Product Likeliness | 0.239 |
NR-PPAR-gamma | 0.205 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.889 |
Pgp-sub | 0.885 |
HIA | 0.002 |
CACO-2 | -4.629 |
MDCK | 0.0000227 |
BBB | 0.668 |
PPB | 0.976729 |
VDSS | 1.577 |
FU | 0.0165621 |
CYP1A2-inh | 0.117 |
CYP1A2-sub | 0.878 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.854 |
CYP2c9-inh | 0.199 |
CYP2c9-sub | 0.801 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.105 |
CL | 6.274 |
T12 | 0.065 |
hERG | 0.076 |
Ames | 0.073 |
ROA | 0.025 |
SkinSen | 0.936 |
Carcinogencity | 0.941 |
EI | 0.984 |
Respiratory | 0.939 |
NR-Aromatase | 0.666 |
Antiviral | No |
Prediction | 0.956165 |