|
Details of : S-Allo-Mercapto-L-Cysteine
Canonical Smiles : C=Ccsscc(C(=O)[O-])[Nh3+]
Inchi Key : Wyqzzuuuoxnscs-Yfkpbyrvsa-N
IUPAC : (2R)-2-Azaniumyl-3-(Prop-2-Enyldisulfanyl)Propanoate
Pubchem ID : 134820071
Smiles : C=CCSSCC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 193.02
Volume : 172.655
Density : 1.118
nHA : 3
nHD : 3
nRot : 6
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 3
Stereo Centers : 1
TPSA : 63.32
logS : -2.725
logP: -2.035
logD7.4 : 0.325
ABSORPTION
Caco-2 Permeability : -5.355
MDCK Permeability : 0.0000102335
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.01
F20% : 0.009
F30% : 0.013
DISTRIBUTION
PPB : 0.449535
VD : 0.441
BBB Penetration : 0.584
Fu : 0.355517
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.088
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.089
CYP 2C9 substrate : 0.524
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.375
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.072
|
|
MEDICINAL CHEMISTRY
QED : 0.374
SAscore : 3.651
Fsp : 0.5
MCE-18 : 2
NPscore : 1.543
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 : 0.018
H-HT : 0.054
DILI : 0.006
AMES Toxicity : 0.256
Rat Oral Acute Toxicity : 0.722
FDAMDD : 0.012
Skin Sensitization : 0.747
Carcinogencity : 0.275
Eye Corrosion : 0.06
Eye Irritation : 0.2
Respiratory Toxicity : 0.913
Bioconcentration Factor : 0.386
IGC50 : 2.88
LC50FM : 4.259
LC50DM : 4.955
NR-AR : 0.187
NR-AR-LBD: 0.396
NR-AhR : 0.011
NR-Aromatase : 0.027
NR-ER : 0.405
NR-ER-LBD : 0.603
NR-PPAR-gamma : 0.267
SR-ARE : 0.5
SR-ATAD5 : 0.017
SR-HSE : 0.249
SR-MMP : 0.006
SR-p53 : 0.536
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 : 3
EXCRETION
CL : 12.136
t1/2 : 0.774
|
|