Chemoinformaics analysis of 11ALPHA-HYDROXYANDROSTA-1,4-DIENE-3,17-DIONE
Molecular Weight | 300.398 | nRot | 0 |
Heavy Atom Molecular Weight | 276.206 | nRig | 22 |
Exact Molecular Weight | 300.173 | nRing | 4 |
Solubility: LogS | -4.218 | nHRing | 0 |
Solubility: LogP | 1.941 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 50.139 |
nHD | 1 | BPOL | 25.813 |
QED | 0.748 |
Synth | 4.191 |
Natural Product Likeliness | 2.816 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.729 |
Pgp-sub | 0.004 |
HIA | 0.043 |
CACO-2 | -4.813 |
MDCK | 0.0000257 |
BBB | 0.966 |
PPB | 0.915045 |
VDSS | 1.194 |
FU | 0.0525431 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.747 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.088 |
CYP2c9-sub | 0.556 |
CYP2d6-inh | 0.155 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.605 |
CYP3a4-sub | 0.856 |
CL | 15.153 |
T12 | 0.852 |
hERG | 0.019 |
Ames | 0.011 |
ROA | 0.168 |
SkinSen | 0.027 |
Carcinogencity | 0.91 |
EI | 0.012 |
Respiratory | 0.918 |
NR-Aromatase | 0.231 |
Antiviral | No |
Prediction | 0.705448 |