Chemoinformaics analysis of Ketosteroids
Molecular Weight | 260.421 | nRot | 0 |
Heavy Atom Molecular Weight | 232.197 | nRig | 21 |
Exact Molecular Weight | 260.214 | nRing | 4 |
Solubility: LogS | -6.044 | nHRing | 0 |
Solubility: LogP | 4.72 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 49.5322 |
nHD | 0 | BPOL | 28.9578 |
QED | 0.622 |
Synth | 3.773 |
Natural Product Likeliness | 2.044 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.724 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.781 |
MDCK | 0.0000168 |
BBB | 0.464 |
PPB | 0.965279 |
VDSS | 1.416 |
FU | 0.016427 |
CYP1A2-inh | 0.321 |
CYP1A2-sub | 0.719 |
CYP2c19-inh | 0.215 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.338 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.313 |
CYP3a4-sub | 0.582 |
CL | 17.123 |
T12 | 0.196 |
hERG | 0.055 |
Ames | 0.021 |
ROA | 0.05 |
SkinSen | 0.317 |
Carcinogencity | 0.09 |
EI | 0.079 |
Respiratory | 0.919 |
NR-Aromatase | 0.079 |
Antiviral | No |
Prediction | 0.615361 |