Chemoinformaics analysis of Chavicol
Molecular Weight | 134.178 | nRot | 2 |
Heavy Atom Molecular Weight | 124.098 | nRig | 7 |
Exact Molecular Weight | 134.073 | nRing | 1 |
Solubility: LogS | -1.855 | nHRing | 0 |
Solubility: LogP | 2.444 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 22.4999 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.614 |
Synth | 1.885 |
Natural Product Likeliness | 1.07 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.377 |
MDCK | 0.0000297 |
BBB | 0.126 |
PPB | 0.898186 |
VDSS | 0.828 |
FU | 0.0639209 |
CYP1A2-inh | 0.899 |
CYP1A2-sub | 0.586 |
CYP2c19-inh | 0.783 |
CYP2c19-sub | 0.365 |
CYP2c9-inh | 0.265 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.771 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.134 |
CYP3a4-sub | 0.308 |
CL | 15.156 |
T12 | 0.889 |
hERG | 0.017 |
Ames | 0.076 |
ROA | 0.219 |
SkinSen | 0.888 |
Carcinogencity | 0.569 |
EI | 0.99 |
Respiratory | 0.189 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.909329 |