Chemoinformaics analysis of 5-HYDROXY-7-(4-HYDROXY-3-METHOXYPHENYL)-1-PHENYL-HEPTANONE
Molecular Weight | 328.408 | nRot | 9 |
Heavy Atom Molecular Weight | 304.216 | nRig | 13 |
Exact Molecular Weight | 328.167 | nRing | 2 |
Solubility: LogS | -3.638 | nHRing | 0 |
Solubility: LogP | 2.5 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 52.611 |
nHD | 2 | BPOL | 26.681 |
QED | 0.741 |
Synth | 2.486 |
Natural Product Likeliness | 1.147 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.912 |
Pgp-sub | 0.997 |
HIA | 0.022 |
CACO-2 | -4.682 |
MDCK | 0.0000204 |
BBB | 0.226 |
PPB | 0.953039 |
VDSS | 0.836 |
FU | 0.0169914 |
CYP1A2-inh | 0.714 |
CYP1A2-sub | 0.93 |
CYP2c19-inh | 0.907 |
CYP2c19-sub | 0.459 |
CYP2c9-inh | 0.715 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.699 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.363 |
CYP3a4-sub | 0.561 |
CL | 14.728 |
T12 | 0.927 |
hERG | 0.12 |
Ames | 0.178 |
ROA | 0.018 |
SkinSen | 0.595 |
Carcinogencity | 0.074 |
EI | 0.419 |
Respiratory | 0.088 |
NR-Aromatase | 0.05 |
Antiviral | No |
Prediction | 0.670411 |