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Phenylalanine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phenylalanine
IUPAC Name: (2S)-2-amino-3-phenylpropanoic acid
Molecular Formula: C9H11NO2
SMILES: C1=CC=C(C=C1)CC(C(=O)O)N
Inchi: 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Inchi Key: COLNVLDHVKWLRT-QMMMGPOBSA-N
Cas No: 63-91-2

Functional Group

Acid
Amines

Drug Likeness

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

Cross References

PubChem: 6140
Zinc: ZINC1927
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 165.19
Mass (g/mol) 165.079
Molar Refractivity 45.50
Net Charge
HBD 2
HBA 3
Rt Bonds 3
Rings 1
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 282.00 to 284.00
Boiling Point (°C@760.00mm Hg) 270.00 to 275.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 0.641
iLOGP 1.08
XLOGP3 -1.52
WLOGP 0.64
MLOGP -1.11
ESOL Log S -0.08
ESOL Solubility (mg/ml) 138
ESOL Solubility (mol/l) 0.835
ESOL Class: esol_class Very soluble
Ali Log S 0.70
Ali Solubility (mg/ml) 821
Ali Solubility (mol/l) 4.97
Ali Class Highly soluble
Silicos-IT LogSw -1.86
Silicos-IT Solubility (mg/ml) 2.3
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.846
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.965
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