Chemoinformaics analysis of 5,7,8-Trimethyl-3,4-dihydrochromen-2-one
Molecular Weight | 190.242 | nRot | 0 |
Heavy Atom Molecular Weight | 176.13 | nRig | 12 |
Exact Molecular Weight | 190.099 | nRing | 2 |
Solubility: LogS | -4.404 | nHRing | 1 |
Solubility: LogP | 3.372 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 30.9791 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.464 |
Synth | 2.659 |
Natural Product Likeliness | 0.706 |
NR-PPAR-gamma | 0.136 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.031 |
HIA | 0.007 |
CACO-2 | -4.647 |
MDCK | 0.0000286 |
BBB | 0.93 |
PPB | 0.9096 |
VDSS | 0.505 |
FU | 0.1356 |
CYP1A2-inh | 0.895 |
CYP1A2-sub | 0.767 |
CYP2c19-inh | 0.596 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.131 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.266 |
CL | 10.785 |
T12 | 0.505 |
hERG | 0.005 |
Ames | 0.036 |
ROA | 0.061 |
SkinSen | 0.924 |
Carcinogencity | 0.68 |
EI | 0.885 |
Respiratory | 0.662 |
NR-Aromatase | 0.129 |
Antiviral | No |
Prediction | 0.671803 |