Chemoinformaics analysis of (2S,3S)-2-(4-HYDROXY-3-METHOXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]-5-[(E)-3-[2-(4-HYDROXYPHENYL)ETHYLAMINO]-3-OXOPROP-1-ENYL]-7-METHOXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXAMIDE
Molecular Weight | 624.69 | nRot | 12 |
Heavy Atom Molecular Weight | 588.402 | nRig | 31 |
Exact Molecular Weight | 624.247 | nRing | 5 |
Solubility: LogS | -3.809 | nHRing | 1 |
Solubility: LogP | 3.493 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 92.7405 |
nHD | 5 | BPOL | 44.1995 |
QED | 0.142 |
Synth | 3.595 |
Natural Product Likeliness | 0.651 |
NR-PPAR-gamma | 0.938 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.96 |
Pgp-sub | 0.212 |
HIA | 0.167 |
CACO-2 | -5.679 |
MDCK | 0.00000652 |
BBB | 0.009 |
PPB | 0.995255 |
VDSS | 0.661 |
FU | 0.00961845 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.761 |
CYP2c19-inh | 0.901 |
CYP2c19-sub | 0.087 |
CYP2c9-inh | 0.941 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.757 |
CYP2d6-sub | 0.902 |
CYP3a4-inh | 0.908 |
CYP3a4-sub | 0.881 |
CL | 6.274 |
T12 | 0.712 |
hERG | 0.724 |
Ames | 0.338 |
ROA | 0.129 |
SkinSen | 0.941 |
Carcinogencity | 0.067 |
EI | 0.005 |
Respiratory | 0.056 |
NR-Aromatase | 0.752 |
Antiviral | Yes |
Prediction | 0.853816 |