Chemoinformaics analysis of Puerol A
Molecular Weight | 298.294 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 17 |
Exact Molecular Weight | 298.084 | nRing | 3 |
Solubility: LogS | -3.193 | nHRing | 1 |
Solubility: LogP | 3.037 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | 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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 41.7351 |
nHD | 3 | BPOL | 16.6489 |
QED | 0.595 |
Synth | 2.705 |
Natural Product Likeliness | 0.561 |
NR-PPAR-gamma | 0.244 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.037 |
Pgp-sub | 0.044 |
HIA | 0.013 |
CACO-2 | -4.714 |
MDCK | 0.0000102 |
BBB | 0.023 |
PPB | 0.993075 |
VDSS | 0.616 |
FU | 0.0117217 |
CYP1A2-inh | 0.852 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.56 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.677 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.822 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.775 |
CYP3a4-sub | 0.22 |
CL | 13.236 |
T12 | 0.876 |
hERG | 0.034 |
Ames | 0.568 |
ROA | 0.359 |
SkinSen | 0.63 |
Carcinogencity | 0.28 |
EI | 0.786 |
Respiratory | 0.246 |
NR-Aromatase | 0.627 |
Antiviral | Yes |
Prediction | 0.809189 |