Chemoinformaics analysis of 5-HYDROXY-7-(4-HYDROXYPHENYL)-2,2-DIMETHYL-10-(3-METHYLBUT-2-ENYL)PYRANO[3,2-G]CHROMEN-6-ONE
Molecular Weight | 404.462 | nRot | 3 |
Heavy Atom Molecular Weight | 380.27 | nRig | 7 |
Exact Molecular Weight | 404.162 | nRing | 4 |
Solubility: LogS | -3.475 | nHRing | 2 |
Solubility: LogP | 3.523 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 61.763 |
nHD | 2 | BPOL | 28.417 |
QED | 0.523 |
Synth | 1.323 |
Natural Product Likeliness | -0.32 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.258 |
MDCK | 0.0000279 |
BBB | 0.232 |
PPB | 0.951121 |
VDSS | 1.444 |
FU | 0.0505946 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.659 |
CYP2c19-inh | 0.92 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.574 |
CYP2c9-sub | 0.398 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.176 |
CL | 11.927 |
T12 | 0.794 |
hERG | 0.143 |
Ames | 0.006 |
ROA | 0.015 |
SkinSen | 0.666 |
Carcinogencity | 0.101 |
EI | 0.991 |
Respiratory | 0.094 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.578311 |