Chemoinformaics analysis of Puddumin-B
Molecular Weight | 448.424 | nRot | 5 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 448.137 | nRing | 4 |
Solubility: LogS | -3.919 | nHRing | 2 |
Solubility: LogP | 1.032 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 60.763 |
nHD | 5 | BPOL | 31.889 |
QED | 0.431 |
Synth | 3.925 |
Natural Product Likeliness | 1.961 |
NR-PPAR-gamma | 0.904 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.477 |
HIA | 0.803 |
CACO-2 | -6.232 |
MDCK | 0.0000383 |
BBB | 0.548 |
PPB | 0.822206 |
VDSS | 0.625 |
FU | 0.108182 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.525 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.73 |
CYP2d6-inh | 0.227 |
CYP2d6-sub | 0.485 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.174 |
CL | 5.937 |
T12 | 0.157 |
hERG | 0.034 |
Ames | 0.514 |
ROA | 0.141 |
SkinSen | 0.073 |
Carcinogencity | 0.935 |
EI | 0.013 |
Respiratory | 0.197 |
NR-Aromatase | 0.28 |
Antiviral | Yes |
Prediction | 0.775062 |