Chemoinformaics analysis of Xanthanol Acetate
Molecular Weight | 244.202 | nRot | 1 |
Heavy Atom Molecular Weight | 236.138 | nRig | 17 |
Exact Molecular Weight | 244.037 | nRing | 3 |
Solubility: LogS | -3.563 | nHRing | 2 |
Solubility: LogP | 1.722 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 31.0543 |
nHD | 0 | BPOL | 14.9697 |
QED | 0.373 |
Synth | 2.647 |
Natural Product Likeliness | 1.213 |
NR-PPAR-gamma | 0.451 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.718 |
MDCK | 0.0000388 |
BBB | 0.066 |
PPB | 0.833986 |
VDSS | 0.827 |
FU | 0.192176 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.478 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.53 |
CYP2c9-sub | 0.429 |
CYP2d6-inh | 0.505 |
CYP2d6-sub | 0.377 |
CYP3a4-inh | 0.59 |
CYP3a4-sub | 0.158 |
CL | 9.289 |
T12 | 0.848 |
hERG | 0.004 |
Ames | 0.317 |
ROA | 0.854 |
SkinSen | 0.406 |
Carcinogencity | 0.887 |
EI | 0.061 |
Respiratory | 0.856 |
NR-Aromatase | 0.486 |
Antiviral | Yes |
Prediction | 0.679274 |