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DL-Dopa

Odors

No information available

Receptor Interaction

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

General Information

Common Name: DL-Dopa
IUPAC Name: 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
Molecular Formula: C9H11NO4
SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O
Inchi: 1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
Inchi Key: WTDRDQBEARUVNC-UHFFFAOYSA-N
Cas No: 63-84-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 836
Zinc: ZINC895199
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 197.19
Mass (g/mol) 197.069
Molar Refractivity 49.55
Net Charge
HBD 4
HBA 5
Rt Bonds 3
Rings 1
TPSA 103.78
Hetero Atoms 5
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 270
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 0.052
iLOGP 0.78
XLOGP3 -2.74
WLOGP 0.05
MLOGP -2.26
ESOL Log S 0.54
ESOL Solubility (mg/ml) 691
ESOL Solubility (mol/l) 3.5
ESOL Class: esol_class Highly soluble
Ali Log S 1.11
Ali Solubility (mg/ml) 2560
Ali Solubility (mol/l) 13
Ali Class Highly soluble
Silicos-IT LogSw -0.72
Silicos-IT Solubility (mg/ml) 37.6
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.45
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.685
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.612
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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