Chemoinformaics analysis of Prasanthaline
Molecular Weight | 456.491 | nRot | 10 |
Heavy Atom Molecular Weight | 428.267 | nRig | 19 |
Exact Molecular Weight | 456.178 | nRing | 3 |
Solubility: LogS | -5.009 | nHRing | 1 |
Solubility: LogP | 3.296 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 66.8362 |
nHD | 0 | BPOL | 40.2418 |
QED | 0.499 |
Synth | 3.138 |
Natural Product Likeliness | 0.368 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.896 |
MDCK | 0.000038 |
BBB | 0.819 |
PPB | 0.960687 |
VDSS | 1.269 |
FU | 0.0405953 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.478 |
CYP2c19-inh | 0.942 |
CYP2c19-sub | 0.529 |
CYP2c9-inh | 0.834 |
CYP2c9-sub | 0.397 |
CYP2d6-inh | 0.981 |
CYP2d6-sub | 0.522 |
CYP3a4-inh | 0.97 |
CYP3a4-sub | 0.854 |
CL | 9.125 |
T12 | 0.644 |
hERG | 0.011 |
Ames | 0.72 |
ROA | 0.016 |
SkinSen | 0.328 |
Carcinogencity | 0.92 |
EI | 0.128 |
Respiratory | 0.068 |
NR-Aromatase | 0.092 |
Antiviral | Yes |
Prediction | 0.841019 |