Chemoinformaics analysis of 6,7-DIHYDROXYCOUMARIN-6-GLUCOSIDE
Molecular Weight | 340.284 | nRot | 3 |
Heavy Atom Molecular Weight | 324.156 | nRig | 18 |
Exact Molecular Weight | 340.079 | nRing | 3 |
Solubility: LogS | -1.985 | nHRing | 2 |
Solubility: LogP | -1.068 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 42.9367 |
nHD | 5 | BPOL | 22.1273 |
QED | 0.429 |
Synth | 3.732 |
Natural Product Likeliness | 2.146 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.491 |
HIA | 0.829 |
CACO-2 | -5.95 |
MDCK | 0.000186059 |
BBB | 0.765 |
PPB | 0.561006 |
VDSS | 0.626 |
FU | 0.454914 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.315 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.25 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.027 |
CL | 4.015 |
T12 | 0.592 |
hERG | 0.048 |
Ames | 0.293 |
ROA | 0.058 |
SkinSen | 0.05 |
Carcinogencity | 0.738 |
EI | 0.012 |
Respiratory | 0.029 |
NR-Aromatase | 0.074 |
Antiviral | Yes |
Prediction | 0.589187 |