Phytochemical Database for Neurological Disease

Phytochemical Name : Mauritine D

Pubchem CID : 6443026

Molecular formula: C33H51N5O5

Molecular weight : 597.800

Canonical SMILES : CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(C(C)CC)N(C)C

Synonymes : Mauritine D|55609-21-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C33H51N5O5

Molecular weight (g/mol) : 597.800

Num. heavy atoms : 43

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.640

Num. rotatable bonds : 10

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 180.910

Plasma TPSA : 120.080

Lipophilicity

Log P_o/w (iLOGP) : 4.410

Log P_o/w (XLOGP3) : 5.030

Log P_o/w (WLOGP) : 1.920

Log P_o/w (MLOGP) : 1.320

Log P_o/w (SILICOS-IT) : 3.220

Consensus Log P_o/w : 3.180

Water Solubility

Log S (ESOL) : -6.030

Solubility : 5.62E-04 mg/ml; 9.41E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -7.290

Solubility : 3.05E-05 mg/ml; 5.10E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.230

Solubility : 3.49E-04 mg/ml; 5.83E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 72.530

BBB permeant : -0.676

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.765

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 : Peptides