Chemoinformaics analysis of 17alpha-Estradiol
Molecular Weight | 272.388 | nRot | 0 |
Heavy Atom Molecular Weight | 248.196 | nRig | 20 |
Exact Molecular Weight | 272.178 | nRing | 4 |
Solubility: LogS | -4.368 | nHRing | 0 |
Solubility: LogP | 4.043 | 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 | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.997 |
HIA | 0.008 |
CACO-2 | -4.596 |
MDCK | 0.000019 |
BBB | 0.356 |
PPB | 0.949102 |
VDSS | 1.506 |
FU | 0.0341133 |
CYP1A2-inh | 0.772 |
CYP1A2-sub | 0.828 |
CYP2c19-inh | 0.392 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.274 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.184 |
CYP2d6-sub | 0.885 |
CYP3a4-inh | 0.268 |
CYP3a4-sub | 0.545 |
CL | 15.889 |
T12 | 0.36 |
hERG | 0.622 |
Ames | 0.025 |
ROA | 0.562 |
SkinSen | 0.95 |
Carcinogencity | 0.335 |
EI | 0.238 |
Respiratory | 0.957 |
NR-Aromatase | 0.391 |
Antiviral | No |
Prediction | 0.733836 |