3-Hydroxy-alpha-methyl-DL-tyrosine
Common Name: |
3-Hydroxy-alpha-methyl-DL-tyrosine |
IUPAC Name: |
2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid |
Molecular Formula: |
C10H13NO4 |
SMILES: |
CC(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) |
Inchi Key: |
CJCSPKMFHVPWAR-UHFFFAOYSA-N |
Cas No: |
55-40-3 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
1 |
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) |
|
Boiling Point (°C@760.00mm Hg) |
|
Vapor Pressure (mmHg@25.00 °C) |
|
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.30 |
LogP |
0.442 |
iLOGP |
0.77 |
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 |
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 |