Chemoinformaics analysis of Pongacoumestan
Molecular Weight | 298.25 | nRot | 1 |
Heavy Atom Molecular Weight | 288.17 | nRig | 21 |
Exact Molecular Weight | 298.048 | nRing | 4 |
Solubility: LogS | -4.335 | nHRing | 2 |
Solubility: LogP | 2.867 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 6 | No. of Arom Bond | 20 |
nHA | 6 | APOL | 38.1999 |
nHD | 2 | BPOL | 16.1081 |
QED | 0.524 |
Synth | 2.633 |
Natural Product Likeliness | 1.517 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.11 |
HIA | 0.023 |
CACO-2 | -4.938 |
MDCK | 0.0000269 |
BBB | 0.008 |
PPB | 0.882636 |
VDSS | 0.74 |
FU | 0.171324 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.866 |
CYP2c19-inh | 0.295 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.62 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.511 |
CYP2d6-sub | 0.618 |
CYP3a4-inh | 0.456 |
CYP3a4-sub | 0.106 |
CL | 8.518 |
T12 | 0.786 |
hERG | 0.003 |
Ames | 0.459 |
ROA | 0.451 |
SkinSen | 0.754 |
Carcinogencity | 0.716 |
EI | 0.67 |
Respiratory | 0.26 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.634643 |