Chemoinformaics analysis of DEHYDRODICAFFEIC-ACID-LACTONE
Molecular Weight | 354.223 | nRot | 2 |
Heavy Atom Molecular Weight | 344.143 | nRig | 18 |
Exact Molecular Weight | 354.022 | nRing | 3 |
Solubility: LogS | -1.716 | nHRing | 1 |
Solubility: LogP | 0.811 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 38.8699 |
nHD | 7 | BPOL | 14.3721 |
QED | 0.237 |
Synth | 4.726 |
Natural Product Likeliness | 1.425 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.876 |
HIA | 0.694 |
CACO-2 | -6.373 |
MDCK | 0.0000204 |
BBB | 0.07 |
PPB | 0.70883 |
VDSS | 0.609 |
FU | 0.26015 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.021 |
CL | 1.39 |
T12 | 0.7 |
hERG | 0.007 |
Ames | 0.066 |
ROA | 0.019 |
SkinSen | 0.613 |
Carcinogencity | 0.008 |
EI | 0.028 |
Respiratory | 0.892 |
NR-Aromatase | 0.056 |
Antiviral | No |
Prediction | 0.535999 |