Chemoinformaics analysis of 5-Methylnonane
Molecular Weight | 142.286 | nRot | 6 |
Heavy Atom Molecular Weight | 120.11 | nRig | 2 |
Exact Molecular Weight | 142.172 | nRing | 0 |
Solubility: LogS | -2.316 | nHRing | 0 |
Solubility: LogP | 2.908 | 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 | 0.311 |
Synth | 3.146 |
Natural Product Likeliness | 0.66 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.38 |
MDCK | 0.0000312 |
BBB | 0.284 |
PPB | 0.134689 |
VDSS | 1.516 |
FU | 0.853573 |
CYP1A2-inh | 0.435 |
CYP1A2-sub | 0.621 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.672 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.626 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.251 |
CL | 7.288 |
T12 | 0.587 |
hERG | 0.005 |
Ames | 0.303 |
ROA | 0.959 |
SkinSen | 0.899 |
Carcinogencity | 0.276 |
EI | 0.988 |
Respiratory | 0.97 |
NR-Aromatase | 0.878 |
Antiviral | No |
Prediction | 0.905617 |