Chemoinformaics analysis of 1-ETHYL-4,5,7-TRIMETHOXY-2-METHYL-3-(2,4,5-TRIMETHOXYPHENYL)-2,3-DIHYDRO-1H-INDENE
Molecular Weight | 416.514 | nRot | 8 |
Heavy Atom Molecular Weight | 384.258 | nRig | 0 |
Exact Molecular Weight | 416.22 | nRing | 3 |
Solubility: LogS | -7.971 | nHRing | 0 |
Solubility: LogP | 13.181 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 66.2294 |
nHD | 0 | BPOL | 42.5186 |
QED | 0.135 |
Synth | 1.08 |
Natural Product Likeliness | 0.087 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.341 |
MDCK | 0.00000297 |
BBB | 0.003 |
PPB | 1.00871 |
VDSS | 5.296 |
FU | 0.0076116 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.11 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.047 |
CYP2d6-sub | 0.015 |
CYP3a4-inh | 0.131 |
CYP3a4-sub | 0.012 |
CL | 4.283 |
T12 | 0.007 |
hERG | 0.482 |
Ames | 0.009 |
ROA | 0.013 |
SkinSen | 0.979 |
Carcinogencity | 0.015 |
EI | 0.925 |
Respiratory | 0.196 |
NR-Aromatase | 0.073 |
Antiviral | Yes |
Prediction | 0.715929 |