Chemoinformaics analysis of WITHAPERUVIN H
Molecular Weight | 578.724 | nRot | 2 |
Heavy Atom Molecular Weight | 536.388 | nRig | 33 |
Exact Molecular Weight | 578.255 | nRing | 6 |
Solubility: LogS | -3.449 | nHRing | 2 |
Solubility: LogP | 1.66 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 88.2233 |
nHD | 5 | BPOL | 49.8027 |
QED | 0.308 |
Synth | 6.054 |
Natural Product Likeliness | 2.58 |
NR-PPAR-gamma | 0.464 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.025 |
Pgp-sub | 0.996 |
HIA | 0.491 |
CACO-2 | -5.22 |
MDCK | 0.00000828 |
BBB | 1 |
PPB | 0.639332 |
VDSS | 0.865 |
FU | 0.223137 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.517 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.493 |
CYP3a4-sub | 0.934 |
CL | 2.762 |
T12 | 0.126 |
hERG | 0.065 |
Ames | 0.022 |
ROA | 0.949 |
SkinSen | 0.013 |
Carcinogencity | 0.794 |
EI | 0.006 |
Respiratory | 0.711 |
NR-Aromatase | 0.928 |
Antiviral | Yes |
Prediction | 0.799319 |