Chemoinformaics analysis of 7-O-methylchrysin
Molecular Weight | 268.268 | nRot | 2 |
Heavy Atom Molecular Weight | 256.172 | nRig | 18 |
Exact Molecular Weight | 268.074 | nRing | 3 |
Solubility: LogS | -4.002 | nHRing | 1 |
Solubility: LogP | 3.929 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 37.9295 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.775 |
Synth | 2.013 |
Natural Product Likeliness | 0.949 |
NR-PPAR-gamma | 0.934 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.665 |
Pgp-sub | 0.434 |
HIA | 0.008 |
CACO-2 | -4.824 |
MDCK | 0.0000153 |
BBB | 0.046 |
PPB | 0.969109 |
VDSS | 0.599 |
FU | 0.0307098 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.924 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.82 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.755 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.685 |
CYP3a4-sub | 0.167 |
CL | 4.228 |
T12 | 0.379 |
hERG | 0.053 |
Ames | 0.644 |
ROA | 0.073 |
SkinSen | 0.85 |
Carcinogencity | 0.235 |
EI | 0.945 |
Respiratory | 0.573 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.78491 |