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Methyldopa

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methyldopa
IUPAC Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Molecular Formula: C10H13NO4
SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N
Inchi: 1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
Inchi Key: CJCSPKMFHVPWAR-JTQLQIEISA-N
Cas No: 555-30-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 38853
Zinc: ZINC20255
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 211.21
Mass (g/mol) 211.084
Molar Refractivity 54.39
Net Charge
HBD 4
HBA 5
Rt Bonds 3
Rings 1
TPSA 103.78
Hetero Atoms 5
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 300
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 0.442
iLOGP 0.66
XLOGP3 -2.25
WLOGP 0.44
MLOGP -1.95
ESOL Log S 0.17
ESOL Solubility (mg/ml) 312
ESOL Solubility (mol/l) 1.48
ESOL Class: esol_class Highly soluble
Ali Log S 0.60
Ali Solubility (mg/ml) 849
Ali Solubility (mol/l) 4.02
Ali Class Highly soluble
Silicos-IT LogSw -1.11
Silicos-IT Solubility (mg/ml) 16.4
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.19
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.549
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.631
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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