Chemoinformaics analysis of 6-[(3-Butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
Molecular Weight | 474.55 | nRot | 9 |
Heavy Atom Molecular Weight | 440.278 | nRig | 17 |
Exact Molecular Weight | 474.225 | nRing | 2 |
Solubility: LogS | -1.668 | nHRing | 0 |
Solubility: LogP | 3.947 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 72.507 |
nHD | 4 | BPOL | 38.449 |
QED | 0.41 |
Synth | 4.56 |
Natural Product Likeliness | 1.702 |
NR-PPAR-gamma | 0.336 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.532 |
Pgp-sub | 0.835 |
HIA | 0.087 |
CACO-2 | -4.662 |
MDCK | 0.0000168 |
BBB | 0.031 |
PPB | 0.945704 |
VDSS | 0.794 |
FU | 0.0243467 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.925 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.184 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.87 |
CYP3a4-sub | 0.885 |
CL | 10.051 |
T12 | 0.17 |
hERG | 0.06 |
Ames | 0.009 |
ROA | 0.995 |
SkinSen | 0.163 |
Carcinogencity | 0.095 |
EI | 0.505 |
Respiratory | 0.885 |
NR-Aromatase | 0.262 |
Antiviral | Yes |
Prediction | 0.838938 |