Chemoinformaics analysis of 2-Methylnonane
Molecular Weight | 142.286 | nRot | 6 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 142.172 | nRing | 0 |
Solubility: LogS | -3.83 | nHRing | 0 |
Solubility: LogP | 3.822 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 31.3694 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.437 |
Synth | 1.549 |
Natural Product Likeliness | -0.025 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.312 |
MDCK | 0.0000181 |
BBB | 0.985 |
PPB | 0.914853 |
VDSS | 2.062 |
FU | 0.0759125 |
CYP1A2-inh | 0.949 |
CYP1A2-sub | 0.566 |
CYP2c19-inh | 0.458 |
CYP2c19-sub | 0.4 |
CYP2c9-inh | 0.394 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.15 |
CL | 7.304 |
T12 | 0.267 |
hERG | 0.04 |
Ames | 0.02 |
ROA | 0.046 |
SkinSen | 0.833 |
Carcinogencity | 0.196 |
EI | 0.993 |
Respiratory | 0.694 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.906617 |