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Details of : S-Methyl-L-Cysteinsulfoxide
Canonical Smiles : CS(=O)CC(C(=O)O)N
Inchi Key : ZZLHPCSGGOGHFW-BUKSALPDSA-N
IUPAC : (2R)-2-amino-3-methylsulfinylpropanoic acid
Pubchem ID : 182092
Smiles : C[S+]([O-])CC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 151.03
Volume : 130.98
Density : 1.153
nHA : 4
nHD : 3
nRot : 3
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 2
TPSA : 86.38
logS : -0.899
logP: -3.043
logD7.4 : -1.922
ABSORPTION
Caco-2 Permeability : -5.845
MDCK Permeability : 0.000772375
Pgp-inhibitor : 0.001
Pgp-substrate : 0.952
HIA : 0.013
F20% : 0.048
F30% : 0.002
DISTRIBUTION
PPB : 0.0783487
VD : 0.433
BBB Penetration : 0.311
Fu : 0.875512
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.07
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.507
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.19
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.032
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MEDICINAL CHEMISTRY
QED : 0.495
SAscore : 4.768
Fsp : 0.75
MCE-18 : 3
NPscore : 0.65
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.148
DILI : 0.028
AMES Toxicity : 0.229
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.014
Skin Sensitization : 0.205
Carcinogencity : 0.82
Eye Corrosion : 0.018
Eye Irritation : 0.092
Respiratory Toxicity : 0.133
Bioconcentration Factor : 0.107
IGC50 : 2.361
LC50FM : 2.756
LC50DM : 3.085
NR-AR : 0.011
NR-AR-LBD: 0.011
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.106
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.008
SR-ARE : 0.432
SR-ATAD5 : 0.003
SR-HSE : 0.002
SR-MMP : 0.003
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.29
t1/2 : 0.662
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