Chemoinformaics analysis of 20-beta-hydroxy-pregn-4-en-3-one
Molecular Weight | 316.485 | nRot | 1 |
Heavy Atom Molecular Weight | 284.229 | nRig | 21 |
Exact Molecular Weight | 316.24 | nRing | 4 |
Solubility: LogS | -3.49 | nHRing | 0 |
Solubility: LogP | 3.838 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 58.0114 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.722 |
Synth | 4.228 |
Natural Product Likeliness | 2.752 |
NR-PPAR-gamma | 0.073 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.978 |
Pgp-sub | 0.177 |
HIA | 0.007 |
CACO-2 | -4.633 |
MDCK | 0.0000126 |
BBB | 0.853 |
PPB | 0.827031 |
VDSS | 0.84 |
FU | 0.0529748 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.286 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.765 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.221 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.497 |
CYP3a4-inh | 0.539 |
CYP3a4-sub | 0.435 |
CL | 15.481 |
T12 | 0.618 |
hERG | 0.361 |
Ames | 0.035 |
ROA | 0.824 |
SkinSen | 0.94 |
Carcinogencity | 0.722 |
EI | 0.325 |
Respiratory | 0.978 |
NR-Aromatase | 0.181 |
Antiviral | No |
Prediction | 0.64609 |