Chemoinformaics analysis of 1-Octanol, 2,7-dimethyl-
Molecular Weight | 158.285 | nRot | 6 |
Heavy Atom Molecular Weight | 136.109 | nRig | 0 |
Exact Molecular Weight | 158.167 | nRing | 0 |
Solubility: LogS | -3.149 | nHRing | 0 |
Solubility: LogP | 3.684 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 32.1714 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.589 |
Synth | 2.478 |
Natural Product Likeliness | 1.403 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.17 |
MDCK | 0.0000191 |
BBB | 0.898 |
PPB | 0.914442 |
VDSS | 1.118 |
FU | 0.0695317 |
CYP1A2-inh | 0.812 |
CYP1A2-sub | 0.512 |
CYP2c19-inh | 0.146 |
CYP2c19-sub | 0.554 |
CYP2c9-inh | 0.384 |
CYP2c9-sub | 0.808 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.177 |
CL | 9.616 |
T12 | 0.462 |
hERG | 0.019 |
Ames | 0.005 |
ROA | 0.042 |
SkinSen | 0.629 |
Carcinogencity | 0.07 |
EI | 0.984 |
Respiratory | 0.083 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.847933 |