Chemoinformaics analysis of Miroestrol
Molecular Weight | 358.39 | nRot | 0 |
Heavy Atom Molecular Weight | 336.214 | nRig | 24 |
Exact Molecular Weight | 358.142 | nRing | 5 |
Solubility: LogS | -3.083 | nHRing | 1 |
Solubility: LogP | 2.438 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 52.8814 |
nHD | 4 | BPOL | 24.6746 |
QED | 0.556 |
Synth | 5.816 |
Natural Product Likeliness | 2.677 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.951 |
HIA | 0.016 |
CACO-2 | -5.207 |
MDCK | 0.0000105 |
BBB | 0.657 |
PPB | 0.700307 |
VDSS | 1.856 |
FU | 0.292847 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.269 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.727 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.827 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.244 |
CYP3a4-sub | 0.604 |
CL | 6.457 |
T12 | 0.222 |
hERG | 0.047 |
Ames | 0.08 |
ROA | 0.946 |
SkinSen | 0.026 |
Carcinogencity | 0.208 |
EI | 0.008 |
Respiratory | 0.951 |
NR-Aromatase | 0.43 |
Antiviral | No |
Prediction | 0.597666 |