Chemoinformaics analysis of 2-METHYL-1-(2,4,6-TRIHYDROXYPHENYL)BUTAN-1-ONE
Molecular Weight | 210.229 | nRot | 3 |
Heavy Atom Molecular Weight | 196.117 | nRig | 7 |
Exact Molecular Weight | 210.089 | nRing | 1 |
Solubility: LogS | -2.576 | nHRing | 0 |
Solubility: LogP | 2.732 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 30.9131 |
nHD | 3 | BPOL | 14.9129 |
QED | 0.667 |
Synth | 2.889 |
Natural Product Likeliness | 1.42 |
NR-PPAR-gamma | 0.229 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.01 |
HIA | 0.006 |
CACO-2 | -4.678 |
MDCK | 0.0000145 |
BBB | 0.053 |
PPB | 0.956462 |
VDSS | 0.51 |
FU | 0.0323141 |
CYP1A2-inh | 0.952 |
CYP1A2-sub | 0.769 |
CYP2c19-inh | 0.172 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.601 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.812 |
CYP2d6-sub | 0.328 |
CYP3a4-inh | 0.734 |
CYP3a4-sub | 0.199 |
CL | 13.241 |
T12 | 0.792 |
hERG | 0.026 |
Ames | 0.594 |
ROA | 0.074 |
SkinSen | 0.911 |
Carcinogencity | 0.059 |
EI | 0.948 |
Respiratory | 0.475 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.717827 |