Chemoinformaics analysis of N-gamma-Glutamyl-S-propylcysteine


Molecular Weight 292.357 nRot 10
Heavy Atom Molecular Weight 272.197 nRig 3
Exact Molecular Weight 292.109 nRing 0
Solubility: LogS -1.61 nHRing 0
Solubility: LogP -2.281 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 40.8159
nHD 4 BPOL 25.1281
QED 0.413
Synth 3.048
Natural Product Likeliness 0.27
NR-PPAR-gamma 0.183
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.072
HIA 0.041
CACO-2 -6.308
MDCK 0.0000069
BBB 0.384
PPB 0.107068
VDSS 0.379
FU 0.768248
CYP1A2-inh 0.003
CYP1A2-sub 0.025
CYP2c19-inh 0.037
CYP2c19-sub 0.041
CYP2c9-inh 0.145
CYP2c9-sub 0.452
CYP2d6-inh 0.023
CYP2d6-sub 0.137
CYP3a4-inh 0.014
CYP3a4-sub 0.004
CL 3.536
T12 0.839
hERG 0.012
Ames 0.015
ROA 0.008
SkinSen 0.129
Carcinogencity 0.082
EI 0.043
Respiratory 0.037
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.676511