Canonical Smiles : C(C(C(=O)O)N)SSCC(C(=O)O)N
Inchi Key : LEVWYRKDKASIDU-IMJSIDKUSA-N
IUPAC : (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid
Pubchem ID : 67678
Smiles : C(C(C(=O)O)N)SSCC(C(=O)O)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.02
Volume : 201.232
Density : 1.193
nHA : 6
nHD : 6
nRot : 7
nRing : 0
Max Ring : 0
nHet: 8
fChar : 0
nRig : 2
Flexibility : 3.5
Stereo Centers : 2
TPSA : 126.64
logS : -2.891
logP: -4.563
logD7.4 : -0.329
ABSORPTION
Caco-2 Permeability : -6.227
MDCK Permeability : 0.00335939
Pgp-inhibitor : 0
Pgp-substrate : 0.065
HIA : 0.021
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.106074
VD : 0.431
BBB Penetration : 0.476
Fu : 0.758411
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.04
CYP 2C9 inhibitor : 0.234
CYP 2C9 substrate : 0.139
CYP 2D6 inhibitor : 0.033
CYP 2D6 substrate : 0.164
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.336
SAscore : 3.497
Fsp : 0.667
MCE-18 : 4
NPscore : 0.719
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.03
DILI : 0.002
AMES Toxicity : 0.223
Rat Oral Acute Toxicity : 0.084
FDAMDD : 0.003
Skin Sensitization : 0.369
Carcinogencity : 0.134
Eye Corrosion : 0.003
Eye Irritation : 0.073
Respiratory Toxicity : 0.366
Bioconcentration Factor : 0.14
IGC50 : 2.907
LC50FM : 3.68
LC50DM : 4.197
NR-AR : 0.842
NR-AR-LBD: 0.449
NR-AhR : 0.008
NR-Aromatase : 0.018
NR-ER : 0.445
NR-ER-LBD : 0.709
NR-PPAR-gamma : 0.115
SR-ARE : 0.419
SR-ATAD5 : 0.113
SR-HSE : 0.008
SR-MMP : 0.008
SR-p53 : 0.088
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.17
t1/2 : 0.724
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