Chemoinformaics analysis of vescalin
Molecular Weight | 230.392 | nRot | 13 |
Heavy Atom Molecular Weight | 200.152 | nRig | 1 |
Exact Molecular Weight | 230.225 | nRing | 0 |
Solubility: LogS | -1.391 | nHRing | 0 |
Solubility: LogP | 1.409 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.9878 |
nHD | 1 | BPOL | 31.8322 |
QED | 0.612 |
Synth | 2.472 |
Natural Product Likeliness | 0.943 |
NR-PPAR-gamma | 0.093 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.24 |
HIA | 0.004 |
CACO-2 | -4.3 |
MDCK | 0.000247752 |
BBB | 0.937 |
PPB | 0.258259 |
VDSS | 0.773 |
FU | 0.664573 |
CYP1A2-inh | 0.457 |
CYP1A2-sub | 0.507 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.815 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.371 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.308 |
CL | 11.786 |
T12 | 0.877 |
hERG | 0.02 |
Ames | 0.021 |
ROA | 0.014 |
SkinSen | 0.506 |
Carcinogencity | 0.147 |
EI | 0.981 |
Respiratory | 0.045 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.77564 |