Chemoinformaics analysis of 5-hydroxy-4?-methoxy-7-[(3-methyl-2- butenyl)oxy]-isoflavone
Molecular Weight | 352.386 | nRot | 5 |
Heavy Atom Molecular Weight | 332.226 | nRig | 19 |
Exact Molecular Weight | 352.131 | nRing | 3 |
Solubility: LogS | -3.949 | nHRing | 1 |
Solubility: LogP | 5.097 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 52.4159 |
nHD | 1 | BPOL | 26.1401 |
QED | 0.684 |
Synth | 2.427 |
Natural Product Likeliness | 1.149 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.267 |
Pgp-sub | 0.009 |
HIA | 0.005 |
CACO-2 | -4.714 |
MDCK | 0.0000173 |
BBB | 0.013 |
PPB | 0.934724 |
VDSS | 0.613 |
FU | 0.0640669 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.566 |
CYP2c19-inh | 0.925 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.879 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.681 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.453 |
CYP3a4-sub | 0.173 |
CL | 6.112 |
T12 | 0.144 |
hERG | 0.175 |
Ames | 0.235 |
ROA | 0.073 |
SkinSen | 0.682 |
Carcinogencity | 0.155 |
EI | 0.756 |
Respiratory | 0.546 |
NR-Aromatase | 0.645 |
Antiviral | Yes |
Prediction | 0.785115 |