Chemoinformaics analysis of 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 | 1 |
Exact Molecular Weight | 354.095 | nRing | 2 |
Solubility: LogS | -4.293 | nHRing | 0 |
Solubility: LogP | 4.19 | 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 | 0.429 |
Synth | 1.718 |
Natural Product Likeliness | 0.33 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.781 |
Pgp-sub | 0.007 |
HIA | 0.002 |
CACO-2 | -4.436 |
MDCK | 0.0000258 |
BBB | 0.829 |
PPB | 0.928054 |
VDSS | 0.546 |
FU | 0.0884474 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.804 |
CYP2c19-sub | 0.36 |
CYP2c9-inh | 0.588 |
CYP2c9-sub | 0.842 |
CYP2d6-inh | 0.046 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.148 |
CL | 10.554 |
T12 | 0.695 |
hERG | 0.141 |
Ames | 0.006 |
ROA | 0.067 |
SkinSen | 0.916 |
Carcinogencity | 0.174 |
EI | 0.985 |
Respiratory | 0.422 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.765418 |