Chemoinformaics analysis of 8-Methoxy-6,7-methylenedioxycoumarin
Molecular Weight | 220.18 | nRot | 1 |
Heavy Atom Molecular Weight | 212.116 | nRig | 16 |
Exact Molecular Weight | 220.037 | nRing | 3 |
Solubility: LogS | -2.738 | nHRing | 2 |
Solubility: LogP | 1.24 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 27.7143 |
nHD | 0 | BPOL | 15.8377 |
QED | 0.682 |
Synth | 2.468 |
Natural Product Likeliness | 1.299 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.065 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.579 |
MDCK | 0.0000309 |
BBB | 0.149 |
PPB | 0.813274 |
VDSS | 1.025 |
FU | 0.18358 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.83 |
CYP2c19-inh | 0.795 |
CYP2c19-sub | 0.345 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.822 |
CYP2d6-sub | 0.79 |
CYP3a4-inh | 0.822 |
CYP3a4-sub | 0.197 |
CL | 12.627 |
T12 | 0.603 |
hERG | 0.065 |
Ames | 0.468 |
ROA | 0.062 |
SkinSen | 0.361 |
Carcinogencity | 0.958 |
EI | 0.207 |
Respiratory | 0.239 |
NR-Aromatase | 0.222 |
Antiviral | No |
Prediction | 0.667228 |