Chemoinformaics analysis of alliin (s-allyl-l-cysteine sulfoxide)


Molecular Weight 177.225 nRot 5
Heavy Atom Molecular Weight 166.137 nRig 2
Exact Molecular Weight 177.046 nRing 0
Solubility: LogS -0.928 nHRing 0
Solubility: LogP -2.914 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 0.431
Synth 5.099
Natural Product Likeliness 0.585
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.072
HIA 0.012
CACO-2 -5.647
MDCK 0.000193515
BBB 0.338
PPB 0.281088
VDSS 0.348
FU 0.668785
CYP1A2-inh 0.004
CYP1A2-sub 0.063
CYP2c19-inh 0.028
CYP2c19-sub 0.061
CYP2c9-inh 0.018
CYP2c9-sub 0.574
CYP2d6-inh 0.008
CYP2d6-sub 0.202
CYP3a4-inh 0.007
CYP3a4-sub 0.025
CL 4.603
T12 0.81
hERG 0.012
Ames 0.626
ROA 0.238
SkinSen 0.191
Carcinogencity 0.3
EI 0.108
Respiratory 0.813
NR-Aromatase 0.005
Antiviral No
Prediction 0.919566