Chemoinformaics analysis of (3R,5R)-4-[(E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID
Molecular Weight | 354.311 | nRot | 4 |
Heavy Atom Molecular Weight | 336.167 | nRig | 7 |
Exact Molecular Weight | 354.095 | nRing | 2 |
Solubility: LogS | -4.055 | nHRing | 0 |
Solubility: LogP | 3.854 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 45.9403 |
nHD | 6 | BPOL | 21.5297 |
QED | 0.527 |
Synth | 1.416 |
Natural Product Likeliness | -0.047 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.421 |
MDCK | 0.0000265 |
BBB | 0.644 |
PPB | 0.932567 |
VDSS | 0.869 |
FU | 0.066526 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.398 |
CYP2c19-inh | 0.943 |
CYP2c19-sub | 0.104 |
CYP2c9-inh | 0.754 |
CYP2c9-sub | 0.357 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.318 |
CL | 11.652 |
T12 | 0.856 |
hERG | 0.171 |
Ames | 0.034 |
ROA | 0.08 |
SkinSen | 0.747 |
Carcinogencity | 0.275 |
EI | 0.97 |
Respiratory | 0.063 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.765418 |