Chemoinformaics analysis of N-P-COUMAROYL-GLUTAMIC-ACID
Molecular Weight | 100.117 | nRot | 2 |
Heavy Atom Molecular Weight | 92.053 | nRig | 2 |
Exact Molecular Weight | 100.052 | nRing | 0 |
Solubility: LogS | -0.09 | nHRing | 0 |
Solubility: LogP | 1.112 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 15.2883 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.526 |
Synth | 2.759 |
Natural Product Likeliness | 1.662 |
NR-PPAR-gamma | 0.084 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.949 |
MDCK | 0.000244084 |
BBB | 0.885 |
PPB | 0.219311 |
VDSS | 0.29 |
FU | 0.674877 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.05 |
CL | 9.915 |
T12 | 0.822 |
hERG | 0.007 |
Ames | 0.08 |
ROA | 0.035 |
SkinSen | 0.461 |
Carcinogencity | 0.177 |
EI | 0.995 |
Respiratory | 0.074 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.942861 |