Chemoinformaics analysis of Pinnatin
Molecular Weight | 292.29 | nRot | 2 |
Heavy Atom Molecular Weight | 280.194 | nRig | 22 |
Exact Molecular Weight | 292.074 | nRing | 4 |
Solubility: LogS | -5.791 | nHRing | 2 |
Solubility: LogP | 4.527 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 19 |
No. of Oxygen atom | 4 | No. of Arom Bond | 21 |
nHA | 4 | APOL | 41.2695 |
nHD | 0 | BPOL | 18.1145 |
QED | 0.555 |
Synth | 2.329 |
Natural Product Likeliness | 1.06 |
NR-PPAR-gamma | 0.889 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.848 |
HIA | 0.006 |
CACO-2 | -4.755 |
MDCK | 0.000022 |
BBB | 0.011 |
PPB | 0.936464 |
VDSS | 0.508 |
FU | 0.0622459 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.833 |
CYP2c19-inh | 0.93 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.833 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.497 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.59 |
CYP3a4-sub | 0.19 |
CL | 4.235 |
T12 | 0.2 |
hERG | 0.204 |
Ames | 0.543 |
ROA | 0.43 |
SkinSen | 0.516 |
Carcinogencity | 0.665 |
EI | 0.87 |
Respiratory | 0.793 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.555712 |