Chemoinformaics analysis of (+)-S-methyl-L-cysteine sulfoxide (MCSO)


Molecular Weight 151.187 nRot 3
Heavy Atom Molecular Weight 142.115 nRig 1
Exact Molecular Weight 151.03 nRing 0
Solubility: LogS -0.193 nHRing 0
Solubility: LogP -2.871 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 1 BPOL 14.1829
QED 0.447
Synth 5.652
Natural Product Likeliness 0.316
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.969
HIA 0.021
CACO-2 -5.406
MDCK 0.00132493
BBB 0.297
PPB 0.101738
VDSS 0.675
FU 0.917575
CYP1A2-inh 0.005
CYP1A2-sub 0.062
CYP2c19-inh 0.022
CYP2c19-sub 0.063
CYP2c9-inh 0.014
CYP2c9-sub 0.598
CYP2d6-inh 0.003
CYP2d6-sub 0.155
CYP3a4-inh 0.004
CYP3a4-sub 0.024
CL 2.26
T12 0.836
hERG 0.015
Ames 0.018
ROA 0.035
SkinSen 0.161
Carcinogencity 0.807
EI 0.158
Respiratory 0.173
NR-Aromatase 0.002
Antiviral No
Prediction 0.948917