Chemoinformaics analysis of p-Coumaroyl-d-valine
Molecular Weight | 263.293 | nRot | 5 |
Heavy Atom Molecular Weight | 246.157 | nRig | 9 |
Exact Molecular Weight | 263.116 | nRing | 1 |
Solubility: LogS | -1.598 | nHRing | 0 |
Solubility: LogP | 1.837 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | 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 | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 39.0235 |
nHD | 3 | BPOL | 19.3605 |
QED | 0.796 |
Synth | 2.581 |
Natural Product Likeliness | 0.155 |
NR-PPAR-gamma | 0.067 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.004 |
CACO-2 | -5.13 |
MDCK | 0.0000149 |
BBB | 0.115 |
PPB | 0.851602 |
VDSS | 0.213 |
FU | 0.121997 |
CYP1A2-inh | 0.138 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.107 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.198 |
CL | 1.65 |
T12 | 0.894 |
hERG | 0.045 |
Ames | 0.012 |
ROA | 0.236 |
SkinSen | 0.106 |
Carcinogencity | 0.289 |
EI | 0.543 |
Respiratory | 0.066 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.802442 |