Chemoinformaics analysis of S-methyl cysteine sulfoxide (methiin)


Molecular Weight 151.187 nRot 3
Heavy Atom Molecular Weight 142.115 nRig 1
Exact Molecular Weight 151.03 nRing 0
Solubility: LogS -0.899 nHRing 0
Solubility: LogP -3.043 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 19.0871
nHD 2 BPOL 13.8849
QED 0.495
Synth 4.768
Natural Product Likeliness 0.65
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.952
HIA 0.013
CACO-2 -5.845
MDCK 0.000772375
BBB 0.311
PPB 0.0783487
VDSS 0.433
FU 0.875512
CYP1A2-inh 0.005
CYP1A2-sub 0.07
CYP2c19-inh 0.024
CYP2c19-sub 0.066
CYP2c9-inh 0.011
CYP2c9-sub 0.507
CYP2d6-inh 0.005
CYP2d6-sub 0.19
CYP3a4-inh 0.007
CYP3a4-sub 0.032
CL 4.29
T12 0.662
hERG 0.013
Ames 0.229
ROA 0.066
SkinSen 0.205
Carcinogencity 0.82
EI 0.092
Respiratory 0.133
NR-Aromatase 0.003
Antiviral No
Prediction 0.948917