Chemoinformaics analysis of 2-(3-cyclopropyl-4-hydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl Acetate
Molecular Weight | 368.341 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 22 |
Exact Molecular Weight | 368.09 | nRing | 4 |
Solubility: LogS | -4.385 | nHRing | 1 |
Solubility: LogP | 3.5 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 49.6827 |
nHD | 3 | BPOL | 21.2593 |
QED | 0.607 |
Synth | 2.649 |
Natural Product Likeliness | 1.465 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.251 |
HIA | 0.016 |
CACO-2 | -4.903 |
MDCK | 0.0000126 |
BBB | 0.013 |
PPB | 0.969175 |
VDSS | 0.556 |
FU | 0.0560507 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.678 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.72 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.659 |
CYP2d6-sub | 0.286 |
CYP3a4-inh | 0.382 |
CYP3a4-sub | 0.105 |
CL | 1.617 |
T12 | 0.835 |
hERG | 0.009 |
Ames | 0.535 |
ROA | 0.886 |
SkinSen | 0.851 |
Carcinogencity | 0.184 |
EI | 0.874 |
Respiratory | 0.213 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.82058 |