Chemoinformaics analysis of S-propyl-L-cysteine sulfoxide


Molecular Weight 179.241 nRot 5
Heavy Atom Molecular Weight 166.137 nRig 1
Exact Molecular Weight 179.062 nRing 0
Solubility: LogS -0.934 nHRing 0
Solubility: LogP -2.618 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 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 13 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 25.0943
nHD 2 BPOL 17.8977
QED 0.56
Synth 4.712
Natural Product Likeliness 0.608
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.573
HIA 0.01
CACO-2 -5.593
MDCK 0.000444775
BBB 0.497
PPB 0.186165
VDSS 0.467
FU 0.800383
CYP1A2-inh 0.005
CYP1A2-sub 0.067
CYP2c19-inh 0.028
CYP2c19-sub 0.065
CYP2c9-inh 0.009
CYP2c9-sub 0.497
CYP2d6-inh 0.011
CYP2d6-sub 0.191
CYP3a4-inh 0.006
CYP3a4-sub 0.021
CL 6.391
T12 0.775
hERG 0.019
Ames 0.315
ROA 0.348
SkinSen 0.137
Carcinogencity 0.819
EI 0.093
Respiratory 0.283
NR-Aromatase 0.005
Antiviral No
Prediction 0.931082