Chemoinformaics analysis of Acetoxychavicol-Acetate
Molecular Weight | 234.251 | nRot | 4 |
Heavy Atom Molecular Weight | 220.139 | nRig | 9 |
Exact Molecular Weight | 234.089 | nRing | 1 |
Solubility: LogS | -2.616 | nHRing | 0 |
Solubility: LogP | 1.874 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 34.2531 |
nHD | 0 | BPOL | 19.2529 |
QED | 0.456 |
Synth | 2.745 |
Natural Product Likeliness | 1.109 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.547 |
MDCK | 0.0000293 |
BBB | 0.989 |
PPB | 0.718901 |
VDSS | 0.354 |
FU | 0.406157 |
CYP1A2-inh | 0.239 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.397 |
CYP2c19-sub | 0.414 |
CYP2c9-inh | 0.253 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.36 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.352 |
CL | 1.229 |
T12 | 0.509 |
hERG | 0.012 |
Ames | 0.94 |
ROA | 0.239 |
SkinSen | 0.078 |
Carcinogencity | 0.809 |
EI | 0.255 |
Respiratory | 0.914 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.567497 |