Chemoinformaics analysis of COUMARINE, 6-(7-HYDROXYCOUMARIN-8-YL)-7-METHOXY-
Molecular Weight | 336.299 | nRot | 2 |
Heavy Atom Molecular Weight | 324.203 | nRig | 24 |
Exact Molecular Weight | 336.063 | nRing | 4 |
Solubility: LogS | -5.041 | nHRing | 2 |
Solubility: LogP | 2.882 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 20 |
No. of Oxygen atom | 6 | No. of Arom Bond | 22 |
nHA | 6 | APOL | 44.5435 |
nHD | 1 | BPOL | 18.9825 |
QED | 0.565 |
Synth | 2.524 |
Natural Product Likeliness | 1.046 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.816 |
HIA | 0.014 |
CACO-2 | -4.795 |
MDCK | 0.0000269 |
BBB | 0.007 |
PPB | 0.880497 |
VDSS | 0.529 |
FU | 0.0635214 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.181 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.714 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.663 |
CYP3a4-sub | 0.251 |
CL | 10.749 |
T12 | 0.405 |
hERG | 0.043 |
Ames | 0.127 |
ROA | 0.288 |
SkinSen | 0.072 |
Carcinogencity | 0.869 |
EI | 0.132 |
Respiratory | 0.091 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.613137 |