Chemoinformaics analysis of Estra-1,3,5(10)-trien-17.beta.-ol
Molecular Weight | 256.389 | nRot | 0 |
Heavy Atom Molecular Weight | 232.197 | nRig | 20 |
Exact Molecular Weight | 256.183 | nRing | 4 |
Solubility: LogS | -4.891 | nHRing | 0 |
Solubility: LogP | 4.186 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 46.865 |
nHD | 1 | BPOL | 24.077 |
QED | 0.746 |
Synth | 3.394 |
Natural Product Likeliness | 1.783 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.082 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.72 |
MDCK | 0.0000256 |
BBB | 0.532 |
PPB | 0.965148 |
VDSS | 1.527 |
FU | 0.0169372 |
CYP1A2-inh | 0.298 |
CYP1A2-sub | 0.754 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.774 |
CYP2c9-inh | 0.292 |
CYP2c9-sub | 0.738 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.585 |
CL | 16.084 |
T12 | 0.085 |
hERG | 0.123 |
Ames | 0.065 |
ROA | 0.224 |
SkinSen | 0.821 |
Carcinogencity | 0.064 |
EI | 0.025 |
Respiratory | 0.816 |
NR-Aromatase | 0.083 |
Antiviral | No |
Prediction | 0.707708 |