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Details of : S-allyl mercaptocysteine
Canonical Smiles : C=CCSCC(C(=O)O)NS
Inchi Key : KUUQFNKNEJOHQX-YFKPBYRVSA-N
IUPAC : (2R)-3-prop-2-enylsulfanyl-2-(sulfanylamino)propanoic acid
Pubchem ID : 20657680
Smiles : C=CCSCC(C(=O)O)NS
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 193.02
Volume : 172.655
Density : 1.118
nHA : 3
nHD : 2
nRot : 6
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 3
Stereo Centers : 1
TPSA : 49.33
logS : -1.658
logP: -0.315
logD7.4 : 0.974
ABSORPTION
Caco-2 Permeability : -5.831
MDCK Permeability : 0.00000427612
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.014
F20% : 0.907
F30% : 0.739
DISTRIBUTION
PPB : 0.586148
VD : 0.324
BBB Penetration : 0.12
Fu : 0.370147
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.11
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.774
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.318
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.332
SAscore : 3.954
Fsp : 0.5
MCE-18 : 2
NPscore : 0.207
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 : 0.004
H-HT : 0.346
DILI : 0.597
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.046
FDAMDD : 0.039
Skin Sensitization : 0.608
Carcinogencity : 0.178
Eye Corrosion : 0.809
Eye Irritation : 0.929
Respiratory Toxicity : 0.518
Bioconcentration Factor : 0.474
IGC50 : 2.765
LC50FM : 3.817
LC50DM : 3.987
NR-AR : 0.025
NR-AR-LBD: 0.018
NR-AhR : 0.01
NR-Aromatase : 0.01
NR-ER : 0.339
NR-ER-LBD : 0.046
NR-PPAR-gamma : 0.756
SR-ARE : 0.139
SR-ATAD5 : 0.008
SR-HSE : 0.045
SR-MMP : 0.011
SR-p53 : 0.03
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 5.556
t1/2 : 0.899
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