Phytochemical Database for Neurological Disease

Phytochemical Name : Aspartylmethionylarginine

Pubchem CID : 18219591

Molecular formula: C15H28N6O6S

Molecular weight : 420.500

Canonical SMILES : CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC(=O)O)N

Synonymes : aspartylmethionylarginine|DMR

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H28N6O6S

Molecular weight (g/mol) : 420.500

Num. heavy atoms : 28

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 14

Num. H-bond acceptors : 9

Num. H-bond donors : 7

Molar Refractivity : 103.160

Plasma TPSA : 248.520

Lipophilicity

Log P_o/w (iLOGP) : 1.050

Log P_o/w (XLOGP3) : -4.930

Log P_o/w (WLOGP) : -2.350

Log P_o/w (MLOGP) : -1.620

Log P_o/w (SILICOS-IT) : -1.240

Consensus Log P_o/w : -1.820

Water Solubility

Log S (ESOL) : 1.710

Solubility : 2.18E+04 mg/ml; 5.19E+01 mol/l

Class : Highly soluble

Log S (Ali) : 0.350

Solubility : 9.32E+02 mg/ml; 2.22E+00 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : -0.620

Solubility : 1.00E+02 mg/ml; 2.39E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -1.447

P-gp substrate : Yes

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) : -2.735

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Peptides