Chemoinformaics analysis of Paulownin
Molecular Weight | 370.357 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 29 |
Exact Molecular Weight | 370.105 | nRing | 6 |
Solubility: LogS | -4.85 | nHRing | 4 |
Solubility: LogP | 2.595 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 51.0163 |
nHD | 1 | BPOL | 28.4737 |
QED | 0.87 |
Synth | 3.966 |
Natural Product Likeliness | 1.482 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.983 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -5.111 |
MDCK | 0.0000537 |
BBB | 0.178 |
PPB | 0.965877 |
VDSS | 1.092 |
FU | 0.0345014 |
CYP1A2-inh | 0.776 |
CYP1A2-sub | 0.481 |
CYP2c19-inh | 0.867 |
CYP2c19-sub | 0.487 |
CYP2c9-inh | 0.595 |
CYP2c9-sub | 0.789 |
CYP2d6-inh | 0.969 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.957 |
CYP3a4-sub | 0.454 |
CL | 15.604 |
T12 | 0.071 |
hERG | 0.048 |
Ames | 0.933 |
ROA | 0.189 |
SkinSen | 0.797 |
Carcinogencity | 0.943 |
EI | 0.038 |
Respiratory | 0.235 |
NR-Aromatase | 0.35 |
Antiviral | Yes |
Prediction | 0.76705 |