Chemoinformaics analysis of Homoegonol
Molecular Weight | 342.391 | nRot | 7 |
Heavy Atom Molecular Weight | 320.215 | nRig | 16 |
Exact Molecular Weight | 342.147 | nRing | 3 |
Solubility: LogS | -5.884 | nHRing | 1 |
Solubility: LogP | 3.767 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 52.0794 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.702 |
Synth | 2.198 |
Natural Product Likeliness | 0.577 |
NR-PPAR-gamma | 0.09 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.191 |
HIA | 0.005 |
CACO-2 | -4.731 |
MDCK | 0.0000334 |
BBB | 0.767 |
PPB | 0.869478 |
VDSS | 0.768 |
FU | 0.0876815 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.765 |
CYP2c19-sub | 0.391 |
CYP2c9-inh | 0.716 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.192 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.871 |
CYP3a4-sub | 0.458 |
CL | 10.185 |
T12 | 0.699 |
hERG | 0.033 |
Ames | 0.206 |
ROA | 0.037 |
SkinSen | 0.302 |
Carcinogencity | 0.186 |
EI | 0.013 |
Respiratory | 0.059 |
NR-Aromatase | 0.828 |
Antiviral | Yes |
Prediction | 0.65935 |