Chemoinformaics analysis of 8-P-HYDROXYBENZYLISOVITEXIN
Molecular Weight | 538.505 | nRot | 5 |
Heavy Atom Molecular Weight | 512.297 | nRig | 30 |
Exact Molecular Weight | 538.148 | nRing | 5 |
Solubility: LogS | -3.369 | nHRing | 2 |
Solubility: LogP | 2.2 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 3 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 11 | No. of Arom Bond | 23 |
nHA | 11 | APOL | 72.9186 |
nHD | 8 | BPOL | 30.4234 |
QED | 0.182 |
Synth | 4.153 |
Natural Product Likeliness | 1.597 |
NR-PPAR-gamma | 0.96 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.142 |
HIA | 0.91 |
CACO-2 | -6.189 |
MDCK | 0.00000437 |
BBB | 0.01 |
PPB | 0.978617 |
VDSS | 0.588 |
FU | 0.031618 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.769 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.062 |
CL | 3.092 |
T12 | 0.629 |
hERG | 0.027 |
Ames | 0.773 |
ROA | 0.423 |
SkinSen | 0.273 |
Carcinogencity | 0.071 |
EI | 0.011 |
Respiratory | 0.017 |
NR-Aromatase | 0.963 |
Antiviral | Yes |
Prediction | 0.691113 |