OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

L-Cysteine hydrochloride

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: L-Cysteine hydrochloride
IUPAC Name: (2R)-2-amino-3-sulfanylpropanoic acid;hydrochloride
Molecular Formula: C3H8ClNO2S
SMILES: C([C@@H](C(=O)O)N)S.Cl
Inchi: 1S/C3H7NO2S.ClH/c4-2(1-7)3(5)6;/h2,7H,1,4H2,(H,5,6);1H/t2-;/m0./s1
Inchi Key: IFQSXNOEEPCSLW-DKWTVANSSA-N
Cas No: 52-89-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 60960
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 157.62
Mass (g/mol) 156.996
Molar Refractivity 35.91
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings
TPSA 102.12
Hetero Atoms
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 290.00 to 293.00
Vapor Pressure (mmHg@25.00 °C) 0.000411
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP
iLOGP 0.00
XLOGP3 -1.69
WLOGP 0.13
MLOGP -2.61
ESOL Log S 0.38
ESOL Solubility (mg/ml) 378
ESOL Solubility (mol/l) 2.4
ESOL Class: esol_class Highly soluble
Ali Log S 0.06
Ali Solubility (mg/ml) 180
Ali Solubility (mol/l) 1.14
Ali Class Highly soluble
Silicos-IT LogSw 0.59
Silicos-IT Solubility (mg/ml) 612
Silicos-IT Solubility (mol/l) 3.88
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.46
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding -0.024
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.188
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0