Chemoinformaics analysis of 2H-1-Benzopyran-6-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-
Molecular Weight | 298.294 | nRot | 2 |
Heavy Atom Molecular Weight | 284.182 | nRig | 19 |
Exact Molecular Weight | 298.084 | nRing | 3 |
Solubility: LogS | -3.912 | nHRing | 1 |
Solubility: LogP | 4.128 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 41.7351 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.833 |
Synth | 3.147 |
Natural Product Likeliness | 1.76 |
NR-PPAR-gamma | 0.794 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.069 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.949 |
MDCK | 0.0000127 |
BBB | 0.133 |
PPB | 0.987548 |
VDSS | 0.376 |
FU | 0.0105971 |
CYP1A2-inh | 0.506 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.676 |
CYP2c19-sub | 0.321 |
CYP2c9-inh | 0.763 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.307 |
CYP2d6-sub | 0.292 |
CYP3a4-inh | 0.443 |
CYP3a4-sub | 0.193 |
CL | 2.147 |
T12 | 0.187 |
hERG | 0.014 |
Ames | 0.166 |
ROA | 0.801 |
SkinSen | 0.834 |
Carcinogencity | 0.752 |
EI | 0.904 |
Respiratory | 0.857 |
NR-Aromatase | 0.122 |
Antiviral | Yes |
Prediction | 0.866862 |