|
Details of : S-Allylcysteine
Canonical Smiles : C=Ccscc(C(=O)O)N
Inchi Key : Zfahnwwndfhpoh-Yfkpbyrvsa-N
IUPAC : (2R)-2-Amino-3-Prop-2-Enylsulfanylpropanoic Acid
Pubchem ID : 9793905
Smiles : C=CCSCC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 161.05
Volume : 154.146
Density : 1.045
nHA : 3
nHD : 3
nRot : 5
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 1
TPSA : 63.32
logS : -1.728
logP: -1.992
logD7.4 : 0.169
ABSORPTION
Caco-2 Permeability : -5.628
MDCK Permeability : 0.00000671497
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.008
F20% : 0.004
F30% : 0.001
DISTRIBUTION
PPB : 0.329675
VD : 0.408
BBB Penetration : 0.531
Fu : 0.599916
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.074
CYP 2C19 inhibitor : 0.039
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.455
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.272
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.059
|
|
MEDICINAL CHEMISTRY
QED : 0.45
SAscore : 3.237
Fsp : 0.5
MCE-18 : 2
NPscore : 0.892
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 : 0.016
H-HT : 0.056
DILI : 0.009
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.332
FDAMDD : 0.012
Skin Sensitization : 0.291
Carcinogencity : 0.301
Eye Corrosion : 0.031
Eye Irritation : 0.199
Respiratory Toxicity : 0.524
Bioconcentration Factor : 0.338
IGC50 : 2.736
LC50FM : 3.48
LC50DM : 3.637
NR-AR : 0.623
NR-AR-LBD: 0.017
NR-AhR : 0.008
NR-Aromatase : 0.006
NR-ER : 0.48
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.016
SR-ARE : 0.054
SR-ATAD5 : 0.005
SR-HSE : 0.007
SR-MMP : 0.006
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 : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.186
t1/2 : 0.832
|
|