Chemoinformaics analysis of Hexan-1-0l
Molecular Weight | 102.177 | nRot | 4 |
Heavy Atom Molecular Weight | 88.065 | nRig | 0 |
Exact Molecular Weight | 102.104 | nRing | 0 |
Solubility: LogS | -1.333 | nHRing | 0 |
Solubility: LogP | 1.949 | 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 | 0.534 |
Synth | 1.562 |
Natural Product Likeliness | 1.072 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.057 |
HIA | 0.004 |
CACO-2 | -4.167 |
MDCK | 0.0000277 |
BBB | 0.991 |
PPB | 0.520816 |
VDSS | 0.936 |
FU | 0.576026 |
CYP1A2-inh | 0.646 |
CYP1A2-sub | 0.788 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.371 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.506 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.129 |
CL | 8.907 |
T12 | 0.765 |
hERG | 0.039 |
Ames | 0.009 |
ROA | 0.119 |
SkinSen | 0.632 |
Carcinogencity | 0.244 |
EI | 0.991 |
Respiratory | 0.075 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.956165 |