Chemoinformaics analysis of 12?-hydroxy-pregn-4,16- diene-3,20-dione
Molecular Weight | 328.452 | nRot | 1 |
Heavy Atom Molecular Weight | 300.228 | nRig | 22 |
Exact Molecular Weight | 328.204 | nRing | 4 |
Solubility: LogS | -4.102 | nHRing | 0 |
Solubility: LogP | 2.402 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 56.1462 |
nHD | 1 | BPOL | 29.8258 |
QED | 0.748 |
Synth | 4.535 |
Natural Product Likeliness | 2.902 |
NR-PPAR-gamma | 0.813 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.926 |
Pgp-sub | 0.003 |
HIA | 0.281 |
CACO-2 | -4.699 |
MDCK | 0.0000262 |
BBB | 0.973 |
PPB | 0.8312 |
VDSS | 0.813 |
FU | 0.1525 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.468 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.795 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.5 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.54 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.503 |
CL | 10.36 |
T12 | 0.585 |
hERG | 0.021 |
Ames | 0.01 |
ROA | 0.141 |
SkinSen | 0.051 |
Carcinogencity | 0.888 |
EI | 0.019 |
Respiratory | 0.92 |
NR-Aromatase | 0.07 |
Antiviral | No |
Prediction | 0.662595 |