Chemoinformaics analysis of S-transprop-1-enyl cysteine sulfoxide (isoalliin)


Molecular Weight 177.225 nRot 4
Heavy Atom Molecular Weight 166.137 nRig 2
Exact Molecular Weight 177.046 nRing 0
Solubility: LogS -0.7 nHRing 0
Solubility: LogP -2.382 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 23.7607
nHD 2 BPOL 15.8913
QED 0.576
Synth 5.152
Natural Product Likeliness 0.72
NR-PPAR-gamma 0.042
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.152
HIA 0.018
CACO-2 -5.835
MDCK 0.00208268
BBB 0.697
PPB 0.102191
VDSS 0.467
FU 0.851045
CYP1A2-inh 0.005
CYP1A2-sub 0.067
CYP2c19-inh 0.029
CYP2c19-sub 0.061
CYP2c9-inh 0.01
CYP2c9-sub 0.605
CYP2d6-inh 0.013
CYP2d6-sub 0.198
CYP3a4-inh 0.006
CYP3a4-sub 0.019
CL 4.655
T12 0.833
hERG 0.008
Ames 0.878
ROA 0.518
SkinSen 0.375
Carcinogencity 0.644
EI 0.078
Respiratory 0.44
NR-Aromatase 0.005
Antiviral No
Prediction 0.919566