Chemoinformaics analysis of (7s)-4-methoxy-7-methyl-7,8-dihydrofuro[2,3-g]isochromen-5-one
Molecular Weight | 232.235 | nRot | 1 |
Heavy Atom Molecular Weight | 220.139 | nRig | 16 |
Exact Molecular Weight | 232.074 | nRing | 3 |
Solubility: LogS | -3.911 | nHRing | 2 |
Solubility: LogP | 3.166 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 32.9195 |
nHD | 0 | BPOL | 18.1145 |
QED | 0.709 |
Synth | 3.1 |
Natural Product Likeliness | 1.486 |
NR-PPAR-gamma | 0.287 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.609 |
MDCK | 0.0000243 |
BBB | 0.117 |
PPB | 0.901215 |
VDSS | 0.838 |
FU | 0.0913279 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.778 |
CYP2c19-inh | 0.659 |
CYP2c19-sub | 0.402 |
CYP2c9-inh | 0.361 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.486 |
CYP2d6-sub | 0.801 |
CYP3a4-inh | 0.37 |
CYP3a4-sub | 0.2 |
CL | 12.534 |
T12 | 0.277 |
hERG | 0.02 |
Ames | 0.069 |
ROA | 0.142 |
SkinSen | 0.093 |
Carcinogencity | 0.873 |
EI | 0.38 |
Respiratory | 0.306 |
NR-Aromatase | 0.097 |
Antiviral | No |
Prediction | 0.652163 |