Phytochemical Database for Neurological Disease

Phytochemical Name : Cyclo(Tyr-Val)

Pubchem CID : 44197922

Molecular formula: C14H18N2O3

Molecular weight : 262.300

Canonical SMILES : CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O

Synonymes : Cyclo(Tyr-Val)|21754-25-6|3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione|3-[(4-hydroxyphenyl)methyl]-6-(propan-2-yl)piperazine-2,5-dione|Cyclo(Val-Tyr)|SCHEMBL21128764|DTXSID501347359

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H18N2O3

Molecular weight (g/mol) : 262.300

Num. heavy atoms : 19

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.430

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 3

Molar Refractivity : 78.800

Plasma TPSA : 78.430

Lipophilicity

Log P_o/w (iLOGP) : 1.940

Log P_o/w (XLOGP3) : 1.690

Log P_o/w (WLOGP) : -0.190

Log P_o/w (MLOGP) : 0.620

Log P_o/w (SILICOS-IT) : 1.590

Consensus Log P_o/w : 1.130

Water Solubility

Log S (ESOL) : -2.570

Solubility : 7.11E-01 mg/ml; 2.71E-03 mol/l

Class : Soluble

Log S (Ali) : -2.950

Solubility : 2.93E-01 mg/ml; 1.12E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.580

Solubility : 6.87E-02 mg/ml; 2.62E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 57.992

BBB permeant : -0.265

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.598

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Amino acids and derivatives