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L-Theanine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: L-Theanine
IUPAC Name: (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
Molecular Formula: C7H14N2O3
SMILES: CCNC(=O)CC[C@@H](C(=O)O)N
Inchi: 1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Inchi Key: DATAGRPVKZEWHA-YFKPBYRVSA-N
Cas No: 3081-61-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 439378
Zinc: ZINC2046330 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.20
Mass (g/mol) 174.1
Molar Refractivity 43.24
Net Charge
HBD 3
HBA 4
Rt Bonds 6
Rings
TPSA 92.42
Hetero Atoms 5
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 207
Boiling Point (°C@760.00mm Hg) 430.00 to 431.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP -0.685
iLOGP 0.61
XLOGP3 -3.57
WLOGP -0.69
MLOGP -2.85
ESOL Log S 1.73
ESOL Solubility (mg/ml) 9250
ESOL Solubility (mol/l) 53.1
ESOL Class: esol_class Highly soluble
Ali Log S 2.21
Ali Solubility (mg/ml) 28400
Ali Solubility (mol/l) 163
Ali Class Highly soluble
Silicos-IT LogSw -0.54
Silicos-IT Solubility (mg/ml) 50
Silicos-IT Solubility (mol/l) 0.29
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.90
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.014
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.52
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