Chemoinformaics analysis of 4-Octanol
Molecular Weight | 130.231 | nRot | 5 |
Heavy Atom Molecular Weight | 112.087 | nRig | 0 |
Exact Molecular Weight | 130.136 | nRing | 0 |
Solubility: LogS | -2.066 | nHRing | 0 |
Solubility: LogP | 2.894 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 26.1643 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.605 |
Synth | 2.383 |
Natural Product Likeliness | 1.449 |
NR-PPAR-gamma | 0.102 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.944 |
HIA | 0.004 |
CACO-2 | -4.221 |
MDCK | 0.000031 |
BBB | 0.96 |
PPB | 0.719787 |
VDSS | 1.183 |
FU | 0.326849 |
CYP1A2-inh | 0.602 |
CYP1A2-sub | 0.919 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.803 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.306 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.136 |
CL | 12.315 |
T12 | 0.683 |
hERG | 0.038 |
Ames | 0.007 |
ROA | 0.028 |
SkinSen | 0.506 |
Carcinogencity | 0.067 |
EI | 0.991 |
Respiratory | 0.103 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.94617 |