Chemoinformaics analysis of 6,7-DIMETHOXY-4-PHENYLCHROMEN-2-ONE
Molecular Weight | 282.295 | nRot | 3 |
Heavy Atom Molecular Weight | 268.183 | nRig | 18 |
Exact Molecular Weight | 282.089 | nRing | 3 |
Solubility: LogS | -4.371 | nHRing | 1 |
Solubility: LogP | 3.047 | 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 | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
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 | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 40.9331 |
nHD | 0 | BPOL | 20.1209 |
QED | 0.69 |
Synth | 1.824 |
Natural Product Likeliness | 0.163 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.853 |
Pgp-sub | 0.583 |
HIA | 0.004 |
CACO-2 | -4.714 |
MDCK | 0.0000403 |
BBB | 0.198 |
PPB | 0.910992 |
VDSS | 0.772 |
FU | 0.0423075 |
CYP1A2-inh | 0.924 |
CYP1A2-sub | 0.968 |
CYP2c19-inh | 0.919 |
CYP2c19-sub | 0.251 |
CYP2c9-inh | 0.557 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.35 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.418 |
CYP3a4-sub | 0.499 |
CL | 9.817 |
T12 | 0.491 |
hERG | 0.273 |
Ames | 0.335 |
ROA | 0.148 |
SkinSen | 0.443 |
Carcinogencity | 0.396 |
EI | 0.694 |
Respiratory | 0.192 |
NR-Aromatase | 0.517 |
Antiviral | Yes |
Prediction | 0.791754 |