Metabolite Acetaminophen cystein

Name
Acetaminophen cystein
Description
Not Available
Structure
Thumb
Synonyms
AA-Cysteine / S-(4-(Acetylamino)phenyl)-L-cysteine
UNII
Not Available
CAS number
64014-06-8
Weight
Average: 254.305
Monoisotopic: 254.072513014
Chemical Formula
C11H14N2O3S
InChI Key
ZOZXXYPCOKGXOE-JTQLQIEISA-N
InChI
InChI=1S/C11H14N2O3S/c1-7(14)13-8-2-4-9(5-3-8)17-6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
IUPAC Name
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid
SMILES
CC(=O)NC1=CC=C(SC[[email protected]](N)C(O)=O)C=C1
Reactions
Human Metabolome Database
HMDB0060559
ChemSpider
75789
ZINC
ZINC000005197214
Predicted Properties
PropertyValueSource
Water Solubility0.22 mg/mLALOGPS
logP-1.5ALOGPS
logP-1.8ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.93ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.66 m3·mol-1ChemAxon
Polarizability26.16 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon