Chemoinformaics analysis of trans-p-coumaryl diAcetate
Molecular Weight | 192.214 | nRot | 3 |
Heavy Atom Molecular Weight | 180.118 | nRig | 8 |
Exact Molecular Weight | 192.079 | nRing | 1 |
Solubility: LogS | -1.702 | nHRing | 0 |
Solubility: LogP | 2.123 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 28.7775 |
nHD | 1 | BPOL | 14.6425 |
QED | 0.745 |
Synth | 2.055 |
Natural Product Likeliness | 1.274 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.008 |
CACO-2 | -4.503 |
MDCK | 0.0000249 |
BBB | 0.825 |
PPB | 0.617515 |
VDSS | 1.291 |
FU | 0.356943 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.378 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.134 |
CYP2d6-sub | 0.774 |
CYP3a4-inh | 0.386 |
CYP3a4-sub | 0.282 |
CL | 10.983 |
T12 | 0.921 |
hERG | 0.044 |
Ames | 0.126 |
ROA | 0.723 |
SkinSen | 0.95 |
Carcinogencity | 0.765 |
EI | 0.959 |
Respiratory | 0.373 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.697209 |