Chemoinformaics analysis of 2-Methyloctane
Molecular Weight | 128.259 | nRot | 5 |
Heavy Atom Molecular Weight | 108.099 | nRig | 10 |
Exact Molecular Weight | 128.156 | nRing | 0 |
Solubility: LogS | -0.61 | nHRing | 0 |
Solubility: LogP | 0.061 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 28.3659 |
nHD | 0 | BPOL | 20.0641 |
QED | 0.495 |
Synth | 3.919 |
Natural Product Likeliness | 0.707 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.071 |
HIA | 0.03 |
CACO-2 | -4.65 |
MDCK | 0.000014 |
BBB | 0.626 |
PPB | 0.218414 |
VDSS | 1.57 |
FU | 0.894045 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.123 |
CYP2d6-inh | 0.494 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.435 |
CL | 12.609 |
T12 | 0.712 |
hERG | 0.032 |
Ames | 0.739 |
ROA | 0.17 |
SkinSen | 0.394 |
Carcinogencity | 0.699 |
EI | 0.03 |
Respiratory | 0.921 |
NR-Aromatase | 0.001 |
Antiviral | No |
Prediction | 0.934314 |