Chemoinformaics analysis of 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one
Molecular Weight | 291.347 | nRot | 4 |
Heavy Atom Molecular Weight | 270.179 | nRig | 12 |
Exact Molecular Weight | 291.147 | nRing | 2 |
Solubility: LogS | -2.344 | nHRing | 1 |
Solubility: LogP | 1.586 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 45.0307 |
nHD | 2 | BPOL | 25.3813 |
QED | 0.888 |
Synth | 2.948 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.197 |
HIA | 0.02 |
CACO-2 | -4.917 |
MDCK | 0.0000153 |
BBB | 0.911 |
PPB | 0.624463 |
VDSS | 0.855 |
FU | 0.214537 |
CYP1A2-inh | 0.632 |
CYP1A2-sub | 0.801 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.809 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.416 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.401 |
CL | 6.943 |
T12 | 0.229 |
hERG | 0.022 |
Ames | 0.138 |
ROA | 0.613 |
SkinSen | 0.194 |
Carcinogencity | 0.204 |
EI | 0.101 |
Respiratory | 0.168 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.780012 |