Chemoinformaics analysis of N-P-COUMAROYL-GLUTAMIC-ACID


Molecular Weight 293.275 nRot 7
Heavy Atom Molecular Weight 278.155 nRig 10
Exact Molecular Weight 293.09 nRing 1
Solubility: LogS -1.269 nHRing 0
Solubility: LogP 0.387 No. of Aliphatic Rings 0
Acid Count 2 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 21 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 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 6 No. of Arom Bond 6
nHA 4 APOL 39.2939
nHD 4 BPOL 18.2221
QED 0.65
Synth 2.532
Natural Product Likeliness 0.215
NR-PPAR-gamma 0.345
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.013
HIA 0.842
CACO-2 -6.043
MDCK 0.00000675
BBB 0.05
PPB 0.684722
VDSS 0.328
FU 0.254667
CYP1A2-inh 0.018
CYP1A2-sub 0.031
CYP2c19-inh 0.054
CYP2c19-sub 0.037
CYP2c9-inh 0.029
CYP2c9-sub 0.693
CYP2d6-inh 0.041
CYP2d6-sub 0.16
CYP3a4-inh 0.023
CYP3a4-sub 0.021
CL 1.754
T12 0.906
hERG 0.017
Ames 0.014
ROA 0.018
SkinSen 0.129
Carcinogencity 0.178
EI 0.273
Respiratory 0.021
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.831127