Chemoinformaics analysis of 8-[(E)-3-HYDROXY-3-METHYLBUT-1-ENYL]-7-METHOXY-2-PHENYLCHROMEN-4-ONE
Molecular Weight | 336.387 | nRot | 4 |
Heavy Atom Molecular Weight | 316.227 | nRig | 18 |
Exact Molecular Weight | 336.136 | nRing | 3 |
Solubility: LogS | -5.631 | nHRing | 1 |
Solubility: LogP | 4.594 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 51.6139 |
nHD | 1 | BPOL | 24.4041 |
QED | 0.783 |
Synth | 3.737 |
Natural Product Likeliness | 2.141 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.946 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.987 |
MDCK | 0.0000157 |
BBB | 0.059 |
PPB | 0.990377 |
VDSS | 0.307 |
FU | 0.0174302 |
CYP1A2-inh | 0.35 |
CYP1A2-sub | 0.851 |
CYP2c19-inh | 0.811 |
CYP2c19-sub | 0.722 |
CYP2c9-inh | 0.668 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.609 |
CYP2d6-sub | 0.46 |
CYP3a4-inh | 0.465 |
CYP3a4-sub | 0.365 |
CL | 2.568 |
T12 | 0.077 |
hERG | 0.008 |
Ames | 0.243 |
ROA | 0.573 |
SkinSen | 0.327 |
Carcinogencity | 0.05 |
EI | 0.901 |
Respiratory | 0.87 |
NR-Aromatase | 0.935 |
Antiviral | Yes |
Prediction | 0.739029 |