Chemoinformaics analysis of 4-Methoxycoumarin
Molecular Weight | 176.171 | nRot | 1 |
Heavy Atom Molecular Weight | 168.107 | nRig | 12 |
Exact Molecular Weight | 176.047 | nRing | 2 |
Solubility: LogS | -2.077 | nHRing | 1 |
Solubility: LogP | 1.745 | 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 | 1.782 |
Natural Product Likeliness | 0.362 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.537 |
HIA | 0.005 |
CACO-2 | -4.674 |
MDCK | 0.0000263 |
BBB | 0.268 |
PPB | 0.728791 |
VDSS | 0.828 |
FU | 0.229824 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.514 |
CYP2c19-sub | 0.5 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.857 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.882 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.344 |
CL | 10.486 |
T12 | 0.768 |
hERG | 0.233 |
Ames | 0.114 |
ROA | 0.417 |
SkinSen | 0.226 |
Carcinogencity | 0.848 |
EI | 0.989 |
Respiratory | 0.186 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.780665 |