Chemoinformaics analysis of Pentacosanol
Molecular Weight | 368.69 | nRot | 23 |
Heavy Atom Molecular Weight | 316.274 | nRig | 0 |
Exact Molecular Weight | 368.402 | nRing | 0 |
Solubility: LogS | -7.267 | nHRing | 0 |
Solubility: LogP | 10.708 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 77.2252 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.178 |
Synth | 1.479 |
Natural Product Likeliness | 0.289 |
NR-PPAR-gamma | 0.227 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.198 |
MDCK | 0.00000497 |
BBB | 0.007 |
PPB | 0.978179 |
VDSS | 4.086 |
FU | 0.0114165 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.131 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.123 |
CYP2d6-sub | 0.019 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.016 |
CL | 4.972 |
T12 | 0.029 |
hERG | 0.442 |
Ames | 0.007 |
ROA | 0.009 |
SkinSen | 0.975 |
Carcinogencity | 0.022 |
EI | 0.917 |
Respiratory | 0.408 |
NR-Aromatase | 0.15 |
Antiviral | No |
Prediction | 0.637914 |