Chemoinformaics analysis of 6,7-Epoxypregn-4-Ene-9,11,18-Triol-3,20-Dione, 11,18-Acetate
Molecular Weight | 460.523 | nRot | 4 |
Heavy Atom Molecular Weight | 428.267 | nRig | 26 |
Exact Molecular Weight | 460.21 | nRing | 5 |
Solubility: LogS | -3.551 | nHRing | 1 |
Solubility: LogP | 1.464 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 69.5034 |
nHD | 1 | BPOL | 40.7826 |
QED | 0.501 |
Synth | 5.289 |
Natural Product Likeliness | 2.296 |
NR-PPAR-gamma | 0.749 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.715 |
Pgp-sub | 0.516 |
HIA | 0.054 |
CACO-2 | -5.181 |
MDCK | 0.0000194 |
BBB | 0.969 |
PPB | 0.54666 |
VDSS | 0.669 |
FU | 0.597443 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.477 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.413 |
CYP3a4-sub | 0.456 |
CL | 2.054 |
T12 | 0.434 |
hERG | 0.003 |
Ames | 0.017 |
ROA | 0.85 |
SkinSen | 0.019 |
Carcinogencity | 0.099 |
EI | 0.028 |
Respiratory | 0.481 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.8206 |