Chemoinformaics analysis of Egonol
Molecular Weight | 326.348 | nRot | 5 |
Heavy Atom Molecular Weight | 308.204 | nRig | 20 |
Exact Molecular Weight | 326.115 | nRing | 4 |
Solubility: LogS | -6.195 | nHRing | 2 |
Solubility: LogP | 4.085 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | 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 | 47.7423 |
nHD | 1 | BPOL | 25.0017 |
QED | 0.773 |
Synth | 2.355 |
Natural Product Likeliness | 0.688 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.79 |
MDCK | 0.0000332 |
BBB | 0.559 |
PPB | 0.984087 |
VDSS | 0.816 |
FU | 0.0307919 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.381 |
CYP2c19-inh | 0.968 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.821 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.972 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.953 |
CYP3a4-sub | 0.19 |
CL | 12.776 |
T12 | 0.298 |
hERG | 0.034 |
Ames | 0.144 |
ROA | 0.054 |
SkinSen | 0.292 |
Carcinogencity | 0.931 |
EI | 0.017 |
Respiratory | 0.304 |
NR-Aromatase | 0.725 |
Antiviral | Yes |
Prediction | 0.824606 |