Chemoinformaics analysis of N-P-COUMARYL-GLUTAMIC-ACID
Molecular Weight | 279.292 | nRot | 8 |
Heavy Atom Molecular Weight | 262.156 | nRig | 9 |
Exact Molecular Weight | 279.111 | nRing | 1 |
Solubility: LogS | -1.929 | nHRing | 0 |
Solubility: LogP | -1.671 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 39.8255 |
nHD | 4 | BPOL | 19.3605 |
QED | 0.571 |
Synth | 2.694 |
Natural Product Likeliness | 0.79 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.073 |
CACO-2 | -6.014 |
MDCK | 0.00000669 |
BBB | 0.123 |
PPB | 0.590915 |
VDSS | 0.444 |
FU | 0.545912 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.82 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.006 |
CL | 5.039 |
T12 | 0.879 |
hERG | 0.027 |
Ames | 0.004 |
ROA | 0.069 |
SkinSen | 0.538 |
Carcinogencity | 0.129 |
EI | 0.051 |
Respiratory | 0.261 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.816935 |