Canonical Smiles : CCCSSCC(C(=O)O)N
Inchi Key : JVVXIPKJTDVPQZ-UHFFFAOYSA-N
IUPAC : 2-amino-3-(propyldisulfanyl)propanoic acid
Pubchem ID : 560398
Smiles : CCCSSCC(C(=O)O)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 195.04
Volume : 175.291
Density : 1.113
nHA : 3
nHD : 3
nRot : 6
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 1
Flexibility : 6
Stereo Centers : 1
TPSA : 63.32
logS : -2.496
logP: -1.697
logD7.4 : 0.477
ABSORPTION
Caco-2 Permeability : -5.208
MDCK Permeability : 0.0000207099
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.018
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.226267
VD : 0.56
BBB Penetration : 0.626
Fu : 0.680847
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.083
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.329
CYP 2D6 inhibitor : 0.04
CYP 2D6 substrate : 0.383
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.061
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MEDICINAL CHEMISTRY
QED : 0.492
SAscore : 3.227
Fsp : 0.833
MCE-18 : 2
NPscore : 1.101
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.076
DILI : 0.01
AMES Toxicity : 0.286
Rat Oral Acute Toxicity : 0.778
FDAMDD : 0.007
Skin Sensitization : 0.533
Carcinogencity : 0.343
Eye Corrosion : 0.04
Eye Irritation : 0.161
Respiratory Toxicity : 0.81
Bioconcentration Factor : 0.414
IGC50 : 2.827
LC50FM : 3.469
LC50DM : 4.844
NR-AR : 0.383
NR-AR-LBD: 0.086
NR-AhR : 0.01
NR-Aromatase : 0.022
NR-ER : 0.187
NR-ER-LBD : 0.482
NR-PPAR-gamma : 0.304
SR-ARE : 0.222
SR-ATAD5 : 0.066
SR-HSE : 0.177
SR-MMP : 0.006
SR-p53 : 0.464
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 : 12.791
t1/2 : 0.757
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