Chemoinformaics analysis of 3-benzoyl-1-benzoyloxymethylcyclohexa-4,6-dien-2,3-diol
Molecular Weight | 350.37 | nRot | 5 |
Heavy Atom Molecular Weight | 332.226 | nRig | 20 |
Exact Molecular Weight | 350.115 | nRing | 3 |
Solubility: LogS | -3.851 | nHRing | 0 |
Solubility: LogP | 2.899 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 51.0823 |
nHD | 2 | BPOL | 21.5297 |
QED | 0.639 |
Synth | 3.293 |
Natural Product Likeliness | 0.913 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.044 |
Pgp-sub | 0.001 |
HIA | 0.111 |
CACO-2 | -4.841 |
MDCK | 0.0000216 |
BBB | 0.869 |
PPB | 0.976554 |
VDSS | 1.475 |
FU | 0.0194411 |
CYP1A2-inh | 0.536 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.386 |
CYP2c19-sub | 0.152 |
CYP2c9-inh | 0.704 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.899 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.347 |
CYP3a4-sub | 0.331 |
CL | 2.084 |
T12 | 0.762 |
hERG | 0.03 |
Ames | 0.821 |
ROA | 0.794 |
SkinSen | 0.898 |
Carcinogencity | 0.568 |
EI | 0.089 |
Respiratory | 0.935 |
NR-Aromatase | 0.4 |
Antiviral | Yes |
Prediction | 0.601521 |