Chemoinformaics analysis of 2-Methyl-1-octanol
Molecular Weight | 144.258 | nRot | 6 |
Heavy Atom Molecular Weight | 124.098 | nRig | 0 |
Exact Molecular Weight | 144.151 | nRing | 0 |
Solubility: LogS | -2.629 | nHRing | 0 |
Solubility: LogP | 3.361 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 29.1679 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.568 |
Synth | 2.336 |
Natural Product Likeliness | 1.609 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.199 |
MDCK | 0.0000201 |
BBB | 0.967 |
PPB | 0.888014 |
VDSS | 1.108 |
FU | 0.122971 |
CYP1A2-inh | 0.838 |
CYP1A2-sub | 0.66 |
CYP2c19-inh | 0.172 |
CYP2c19-sub | 0.403 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.133 |
CL | 8.94 |
T12 | 0.576 |
hERG | 0.034 |
Ames | 0.007 |
ROA | 0.05 |
SkinSen | 0.777 |
Carcinogencity | 0.074 |
EI | 0.982 |
Respiratory | 0.141 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.93515 |