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Cysteine

Odors

Receptor Interaction

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

General Information

Common Name: Cysteine
IUPAC Name: (2R)-2-amino-3-sulfanylpropanoic acid
Molecular Formula: C3H7NO2S
SMILES: C(C(C(=O)O)N)S
Inchi: 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Inchi Key: XUJNEKJLAYXESH-REOHCLBHSA-N
Cas No: 52-90-4

Functional Group

Acid
Amines

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 5862
Zinc: ZINC895042
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 121.16
Mass (g/mol) 121.02
Molar Refractivity 28.94
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings
TPSA 102.12
Hetero Atoms 4
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 238.00 to 240.00
Boiling Point (°C@760.00mm Hg) 293.88
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP -0.672
iLOGP 0.37
XLOGP3 -2.49
WLOGP -0.67
MLOGP -3.06
ESOL Log S 1.11
ESOL Solubility (mg/ml) 1560
ESOL Solubility (mol/l) 12.9
ESOL Class: esol_class Highly soluble
Ali Log S 0.89
Ali Solubility (mg/ml) 936
Ali Solubility (mol/l) 7.73
Ali Class Highly soluble
Silicos-IT LogSw 0.59
Silicos-IT Solubility (mg/ml) 470
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) -8.81
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding -0.072
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.024
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