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S-Allyl-L-cysteine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: S-Allyl-L-cysteine
IUPAC Name: (2R)-2-amino-3-prop-2-enylsulfanylpropanoic acid
Molecular Formula: C6H11NO2S
SMILES: C=CCSCC(C(=O)O)N
Inchi: 1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
Inchi Key: ZFAHNWWNDFHPOH-YFKPBYRVSA-N
Cas No: 21593-77-1

Functional Group

Acid
Amines
S-compounds

Drug Likeness

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

Cross References

PubChem: 9793905
Zinc: ZINC1621720
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 161.22
Mass (g/mol) 161.051
Molar Refractivity 42.55
Net Charge
HBD 2
HBA 3
Rt Bonds 5
Rings
TPSA 88.62
Hetero Atoms 4
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 214.00 to 216.00
Boiling Point (°C@760.00mm Hg) 300.00 to 301.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.317
iLOGP 1.22
XLOGP3 -2.07
WLOGP 0.32
MLOGP -1.93
ESOL Log S 0.79
ESOL Solubility (mg/ml) 1000
ESOL Solubility (mol/l) 6.23
ESOL Class: esol_class Highly soluble
Ali Log S 0.74
Ali Solubility (mg/ml) 877
Ali Solubility (mol/l) 5.44
Ali Class Highly soluble
Silicos-IT LogSw -0.30
Silicos-IT Solubility (mg/ml) 81
Silicos-IT Solubility (mol/l) 0.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.75
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.48
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.566
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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