Chemoinformaics analysis of Herpepentol
Molecular Weight | 894.967 | nRot | 15 |
Heavy Atom Molecular Weight | 840.535 | nRig | 47 |
Exact Molecular Weight | 894.346 | nRing | 9 |
Solubility: LogS | -3.068 | nHRing | 4 |
Solubility: LogP | 3.724 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 5 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 50 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 15 | No. of Arom Bond | 30 |
nHA | 15 | APOL | 131.537 |
nHD | 6 | BPOL | 69.7972 |
QED | 0.068 |
Synth | 5.489 |
Natural Product Likeliness | 1.042 |
NR-PPAR-gamma | 0.745 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.114 |
HIA | 0.481 |
CACO-2 | -5.53 |
MDCK | 0.0000123 |
BBB | 0.02 |
PPB | 0.808966 |
VDSS | 0.527 |
FU | 0.110825 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.755 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.221 |
CYP2c9-sub | 0.735 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.576 |
CYP3a4-inh | 0.318 |
CYP3a4-sub | 0.956 |
CL | 3.033 |
T12 | 0.042 |
hERG | 0.098 |
Ames | 0.067 |
ROA | 0.985 |
SkinSen | 0.469 |
Carcinogencity | 0.017 |
EI | 0.005 |
Respiratory | 0.005 |
NR-Aromatase | 0.361 |
Antiviral | Yes |
Prediction | 0.711593 |