Chemoinformaics analysis of Pamoic acid
Molecular Weight | 388.375 | nRot | 4 |
Heavy Atom Molecular Weight | 372.247 | nRig | 21 |
Exact Molecular Weight | 388.095 | nRing | 4 |
Solubility: LogS | -5.832 | nHRing | 0 |
Solubility: LogP | 7.284 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 20 |
No. of Oxygen atom | 6 | No. of Arom Bond | 22 |
nHA | 4 | APOL | 53.8907 |
nHD | 4 | BPOL | 17.7873 |
QED | 0.424 |
Synth | 4.652 |
Natural Product Likeliness | 3.383 |
NR-PPAR-gamma | 0.292 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.961 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.928 |
MDCK | 0.00000944 |
BBB | 0.188 |
PPB | 0.968621 |
VDSS | 2.126 |
FU | 0.0166827 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.578 |
CYP2c19-inh | 0.069 |
CYP2c19-sub | 0.98 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.561 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.865 |
CYP3a4-inh | 0.378 |
CYP3a4-sub | 0.853 |
CL | 10.911 |
T12 | 0.006 |
hERG | 0.006 |
Ames | 0.024 |
ROA | 0.091 |
SkinSen | 0.048 |
Carcinogencity | 0.017 |
EI | 0.304 |
Respiratory | 0.616 |
NR-Aromatase | 0.314 |
Antiviral | Yes |
Prediction | 0.602165 |