Chemoinformaics analysis of 6-Methylcoumarin
Molecular Weight | 160.172 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 12 |
Exact Molecular Weight | 160.052 | nRing | 2 |
Solubility: LogS | -2.52 | nHRing | 1 |
Solubility: LogP | 2.105 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 23.6383 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.552 |
Synth | 1.777 |
Natural Product Likeliness | -0.037 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.986 |
HIA | 0.004 |
CACO-2 | -4.637 |
MDCK | 0.0000188 |
BBB | 0.136 |
PPB | 0.898329 |
VDSS | 0.636 |
FU | 0.0946214 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.555 |
CYP2c19-sub | 0.166 |
CYP2c9-inh | 0.129 |
CYP2c9-sub | 0.806 |
CYP2d6-inh | 0.468 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.225 |
CYP3a4-sub | 0.419 |
CL | 10.971 |
T12 | 0.665 |
hERG | 0.177 |
Ames | 0.175 |
ROA | 0.233 |
SkinSen | 0.216 |
Carcinogencity | 0.898 |
EI | 0.989 |
Respiratory | 0.06 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.738556 |