Chemoinformaics analysis of Cholest-7-Enol
Molecular Weight | 398.675 | nRot | 6 |
Heavy Atom Molecular Weight | 352.307 | nRig | 21 |
Exact Molecular Weight | 398.355 | nRing | 4 |
Solubility: LogS | -7.087 | nHRing | 0 |
Solubility: LogP | 7.434 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 78.2345 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.414 |
Synth | 4.391 |
Natural Product Likeliness | 2.332 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.777 |
MDCK | 0.00000585 |
BBB | 0.946 |
PPB | 0.995402 |
VDSS | 2.34 |
FU | 0.0101081 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.51 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.602 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.437 |
CYP3a4-sub | 0.364 |
CL | 18.778 |
T12 | 0.014 |
hERG | 0.009 |
Ames | 0.016 |
ROA | 0.141 |
SkinSen | 0.116 |
Carcinogencity | 0.031 |
EI | 0.037 |
Respiratory | 0.978 |
NR-Aromatase | 0.168 |
Antiviral | No |
Prediction | 0.675244 |