Chemoinformaics analysis of O-ethylbakuchiol
Molecular Weight | 284.443 | nRot | 8 |
Heavy Atom Molecular Weight | 256.219 | nRig | 3 |
Exact Molecular Weight | 284.214 | nRing | 1 |
Solubility: LogS | -3.054 | nHRing | 0 |
Solubility: LogP | 3.633 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | 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 | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 52.8722 |
nHD | 0 | BPOL | 29.8258 |
QED | 0.495 |
Synth | 2.617 |
Natural Product Likeliness | 1.004 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.453 |
MDCK | 0.0000331 |
BBB | 0.842 |
PPB | 0.947918 |
VDSS | 0.862 |
FU | 0.0527004 |
CYP1A2-inh | 0.778 |
CYP1A2-sub | 0.417 |
CYP2c19-inh | 0.685 |
CYP2c19-sub | 0.8 |
CYP2c9-inh | 0.472 |
CYP2c9-sub | 0.65 |
CYP2d6-inh | 0.052 |
CYP2d6-sub | 0.551 |
CYP3a4-inh | 0.327 |
CYP3a4-sub | 0.228 |
CL | 7.898 |
T12 | 0.746 |
hERG | 0.151 |
Ames | 0.024 |
ROA | 0.714 |
SkinSen | 0.963 |
Carcinogencity | 0.404 |
EI | 0.7 |
Respiratory | 0.882 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.56473 |