Chemoinformaics analysis of 2-[(1S,2R)-2-(2-HYDROXYPROPAN-2-YL)-4,5-DIMETHOXY-2,3-DIHYDRO-1H-INDEN-1-YL]-1-(2,4,6-TRIHYDROXYPHENYL)ETHANONE
Molecular Weight | 402.443 | nRot | 6 |
Heavy Atom Molecular Weight | 376.235 | nRig | 36 |
Exact Molecular Weight | 402.168 | nRing | 3 |
Solubility: LogS | -4.444 | nHRing | 0 |
Solubility: LogP | 6.332 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 59.6906 |
nHD | 4 | BPOL | 30.4234 |
QED | 0.19 |
Synth | 2.989 |
Natural Product Likeliness | 1.116 |
NR-PPAR-gamma | 0.982 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.087 |
Pgp-sub | 0.049 |
HIA | 0.534 |
CACO-2 | -5.199 |
MDCK | 0.00000941 |
BBB | 0.001 |
PPB | 0.964674 |
VDSS | 0.471 |
FU | 0.0515156 |
CYP1A2-inh | 0.879 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.751 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.568 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.084 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.19 |
CYP3a4-sub | 0.078 |
CL | 3.659 |
T12 | 0.286 |
hERG | 0.061 |
Ames | 0.252 |
ROA | 0.061 |
SkinSen | 0.848 |
Carcinogencity | 0.039 |
EI | 0.885 |
Respiratory | 0.058 |
NR-Aromatase | 0.975 |
Antiviral | Yes |
Prediction | 0.628865 |