Chemoinformaics analysis of 7-METHOXYCOUMARIN
Molecular Weight | 176.171 | nRot | 1 |
Heavy Atom Molecular Weight | 168.107 | nRig | 12 |
Exact Molecular Weight | 176.047 | nRing | 2 |
Solubility: LogS | -2.261 | nHRing | 1 |
Solubility: LogP | 1.814 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 24.4403 |
nHD | 0 | BPOL | 12.3657 |
QED | 0.622 |
Synth | 1.795 |
Natural Product Likeliness | 0.409 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.02 |
Pgp-sub | 0.13 |
HIA | 0.005 |
CACO-2 | -4.643 |
MDCK | 0.0000226 |
BBB | 0.204 |
PPB | 0.853109 |
VDSS | 0.784 |
FU | 0.160285 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.525 |
CYP2c19-sub | 0.191 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.743 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.319 |
CYP3a4-sub | 0.443 |
CL | 11.514 |
T12 | 0.627 |
hERG | 0.245 |
Ames | 0.178 |
ROA | 0.277 |
SkinSen | 0.253 |
Carcinogencity | 0.89 |
EI | 0.987 |
Respiratory | 0.081 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.754517 |