Chemoinformaics analysis of Valepotriate
Molecular Weight | 422.474 | nRot | 8 |
Heavy Atom Molecular Weight | 392.234 | nRig | 16 |
Exact Molecular Weight | 422.194 | nRing | 3 |
Solubility: LogS | -4.044 | nHRing | 2 |
Solubility: LogP | 3.145 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 63.1598 |
nHD | 0 | BPOL | 41.3802 |
QED | 0.334 |
Synth | 5.082 |
Natural Product Likeliness | 2.344 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.581 |
MDCK | 0.0000299 |
BBB | 0.954 |
PPB | 0.566862 |
VDSS | 1.002 |
FU | 0.423562 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.103 |
CYP2c9-inh | 0.386 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.386 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.521 |
CYP3a4-sub | 0.274 |
CL | 8.083 |
T12 | 0.459 |
hERG | 0.104 |
Ames | 0.988 |
ROA | 0.594 |
SkinSen | 0.413 |
Carcinogencity | 0.951 |
EI | 0.012 |
Respiratory | 0.483 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.772622 |