Chemoinformaics analysis of ESTRADIOL-17-BETA
Molecular Weight | 272.388 | nRot | 0 |
Heavy Atom Molecular Weight | 248.196 | nRig | 20 |
Exact Molecular Weight | 272.178 | nRing | 4 |
Solubility: LogS | -4.169 | nHRing | 0 |
Solubility: LogP | 3.523 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 47.667 |
nHD | 2 | BPOL | 24.077 |
QED | 0.757 |
Synth | 3.585 |
Natural Product Likeliness | 2.239 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.007 |
CACO-2 | -4.625 |
MDCK | 0.0000237 |
BBB | 0.71 |
PPB | 0.95199 |
VDSS | 1.554 |
FU | 0.0307014 |
CYP1A2-inh | 0.352 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.196 |
CYP2c19-sub | 0.837 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.077 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.407 |
CL | 18.064 |
T12 | 0.232 |
hERG | 0.135 |
Ames | 0.046 |
ROA | 0.17 |
SkinSen | 0.895 |
Carcinogencity | 0.05 |
EI | 0.02 |
Respiratory | 0.891 |
NR-Aromatase | 0.177 |
Antiviral | No |
Prediction | 0.733836 |