Chemoinformaics analysis of DI-E-CAFFEIC-MESO-TARTARIC-ACID
Molecular Weight | 306.49 | nRot | 15 |
Heavy Atom Molecular Weight | 272.218 | nRig | 4 |
Exact Molecular Weight | 306.256 | nRing | 0 |
Solubility: LogS | -5.547 | nHRing | 0 |
Solubility: LogP | 6.95 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 57.675 |
nHD | 1 | BPOL | 34.977 |
QED | 0.279 |
Synth | 2.531 |
Natural Product Likeliness | 1.079 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.666 |
MDCK | 0.00000662 |
BBB | 0.2 |
PPB | 0.977677 |
VDSS | 0.701 |
FU | 0.0193198 |
CYP1A2-inh | 0.229 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.506 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.017 |
CL | 4.227 |
T12 | 0.582 |
hERG | 0.003 |
Ames | 0.093 |
ROA | 0.005 |
SkinSen | 0.972 |
Carcinogencity | 0.095 |
EI | 0.982 |
Respiratory | 0.758 |
NR-Aromatase | 0.368 |
Antiviral | No |
Prediction | 0.551533 |