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Details of : S-transprop-1-enyl cysteine sulfoxide (isoalliin)
Canonical Smiles : CC=CS(=O)CC(C(=O)O)N
Inchi Key : OKYHUOHBRKWCQJ-FTJYXMLISA-N
IUPAC : (2R)-2-amino-3-[(E)-prop-1-enyl]sulfinylpropanoic acid
Pubchem ID : 5281112
Smiles : CC=C[S+]([O-])CC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 177.05
Volume : 162.936
Density : 1.087
nHA : 4
nHD : 3
nRot : 4
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 2
TPSA : 86.38
logS : -0.7
logP: -2.382
logD7.4 : -1.485
ABSORPTION
Caco-2 Permeability : -5.835
MDCK Permeability : 0.00208268
Pgp-inhibitor : 0
Pgp-substrate : 0.152
HIA : 0.018
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.102191
VD : 0.467
BBB Penetration : 0.697
Fu : 0.851045
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.067
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.605
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.198
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.576
SAscore : 5.152
Fsp : 0.5
MCE-18 : 3
NPscore : 0.72
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.104
DILI : 0.025
AMES Toxicity : 0.878
Rat Oral Acute Toxicity : 0.518
FDAMDD : 0.012
Skin Sensitization : 0.375
Carcinogencity : 0.644
Eye Corrosion : 0.018
Eye Irritation : 0.078
Respiratory Toxicity : 0.44
Bioconcentration Factor : 0.247
IGC50 : 2.86
LC50FM : 3.725
LC50DM : 3.737
NR-AR : 0.01
NR-AR-LBD: 0.012
NR-AhR : 0.009
NR-Aromatase : 0.005
NR-ER : 0.198
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.042
SR-ARE : 0.158
SR-ATAD5 : 0.004
SR-HSE : 0.004
SR-MMP : 0.007
SR-p53 : 0.005
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 : 4.655
t1/2 : 0.833
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