Chemoinformaics analysis of 4H-1-BENZOPYRAN-4-ONE, 3-(3,5-DIHYDROXY-4-METHOXYPHENYL)-5,7-DIHYDROXY-
Molecular Weight | 316.265 | nRot | 2 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.593 | nHRing | 1 |
Solubility: LogP | 2.075 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 40.3355 |
nHD | 4 | BPOL | 16.3785 |
QED | 0.572 |
Synth | 2.675 |
Natural Product Likeliness | 1.525 |
NR-PPAR-gamma | 0.871 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.841 |
HIA | 0.018 |
CACO-2 | -5.112 |
MDCK | 0.00000705 |
BBB | 0.007 |
PPB | 0.934889 |
VDSS | 0.599 |
FU | 0.0663039 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.757 |
CYP2c19-inh | 0.11 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.628 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.712 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.526 |
CYP3a4-sub | 0.072 |
CL | 7.372 |
T12 | 0.905 |
hERG | 0.085 |
Ames | 0.206 |
ROA | 0.218 |
SkinSen | 0.936 |
Carcinogencity | 0.041 |
EI | 0.94 |
Respiratory | 0.159 |
NR-Aromatase | 0.653 |
Antiviral | Yes |
Prediction | 0.866167 |