Chemoinformaics analysis of 2-Methylpentacosane
Molecular Weight | 366.718 | nRot | 22 |
Heavy Atom Molecular Weight | 312.286 | nRig | 0 |
Exact Molecular Weight | 366.423 | nRing | 0 |
Solubility: LogS | -7.82 | nHRing | 0 |
Solubility: LogP | 12.162 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 79.4268 |
nHD | 0 | BPOL | 54.1732 |
QED | 0.167 |
Synth | 1.56 |
Natural Product Likeliness | 0.256 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.217 |
MDCK | 0.00000402 |
BBB | 0.01 |
PPB | 0.99374 |
VDSS | 4.824 |
FU | 0.0103796 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.139 |
CYP2c19-inh | 0.126 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.022 |
CL | 4.481 |
T12 | 0.01 |
hERG | 0.353 |
Ames | 0.007 |
ROA | 0.014 |
SkinSen | 0.972 |
Carcinogencity | 0.017 |
EI | 0.928 |
Respiratory | 0.199 |
NR-Aromatase | 0.061 |
Antiviral | No |
Prediction | 0.620914 |