Chemoinformaics analysis of TRANS-CONIFERYL-DIACETATE
Molecular Weight | 264.277 | nRot | 5 |
Heavy Atom Molecular Weight | 248.149 | nRig | 9 |
Exact Molecular Weight | 264.1 | nRing | 1 |
Solubility: LogS | -2.539 | nHRing | 0 |
Solubility: LogP | 1.959 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 38.0587 |
nHD | 0 | BPOL | 22.9953 |
QED | 0.602 |
Synth | 2.121 |
Natural Product Likeliness | 0.798 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.99 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.615 |
MDCK | 0.0000349 |
BBB | 0.996 |
PPB | 0.625079 |
VDSS | 0.646 |
FU | 0.551823 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.484 |
CYP2c19-sub | 0.362 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.8 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.687 |
CYP3a4-inh | 0.251 |
CYP3a4-sub | 0.4 |
CL | 5.853 |
T12 | 0.906 |
hERG | 0.011 |
Ames | 0.065 |
ROA | 0.145 |
SkinSen | 0.964 |
Carcinogencity | 0.676 |
EI | 0.693 |
Respiratory | 0.46 |
NR-Aromatase | 0.029 |
Antiviral | Yes |
Prediction | 0.790188 |