Chemoinformaics analysis of GAMMA-L-GLUTAMYL-S-(1-PROPENYL)-CYSTEINE-SULFOXIDE


Molecular Weight 306.34 nRot 9
Heavy Atom Molecular Weight 288.196 nRig 4
Exact Molecular Weight 306.089 nRing 0
Solubility: LogS -1.272 nHRing 0
Solubility: LogP -3.128 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 6 No. of Arom Bond 0
nHA 5 APOL 40.2843
nHD 4 BPOL 25.2197
QED 0.4
Synth 4.374
Natural Product Likeliness 0.549
NR-PPAR-gamma 0.106
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.648
HIA 0.069
CACO-2 -6.394
MDCK 0.00353283
BBB 0.436
PPB 0.0835411
VDSS 0.34
FU 0.803143
CYP1A2-inh 0.001
CYP1A2-sub 0.021
CYP2c19-inh 0.03
CYP2c19-sub 0.037
CYP2c9-inh 0.091
CYP2c9-sub 0.704
CYP2d6-inh 0.021
CYP2d6-sub 0.12
CYP3a4-inh 0.006
CYP3a4-sub 0.002
CL 2.36
T12 0.821
hERG 0.007
Ames 0.108
ROA 0.013
SkinSen 0.261
Carcinogencity 0.145
EI 0.042
Respiratory 0.13
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.640551