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