Chemoinformaics analysis of 2-Methylheptacosane
Molecular Weight | 394.772 | nRot | 24 |
Heavy Atom Molecular Weight | 336.308 | nRig | 0 |
Exact Molecular Weight | 394.454 | nRing | 0 |
Solubility: LogS | -7.956 | nHRing | 0 |
Solubility: LogP | 12.951 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 85.434 |
nHD | 0 | BPOL | 58.186 |
QED | 0.143 |
Synth | 1.567 |
Natural Product Likeliness | 0.238 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.304 |
MDCK | 0.00000343 |
BBB | 0.006 |
PPB | 1.00262 |
VDSS | 5.093 |
FU | 0.00876555 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.008 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.018 |
CL | 4.388 |
T12 | 0.007 |
hERG | 0.394 |
Ames | 0.008 |
ROA | 0.011 |
SkinSen | 0.975 |
Carcinogencity | 0.015 |
EI | 0.926 |
Respiratory | 0.168 |
NR-Aromatase | 0.059 |
Antiviral | No |
Prediction | 0.6953 |