Phytochemical Database for Neurological Disease

Phytochemical Name : 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

Pubchem CID : 135887873

Molecular formula: C35H36N4O5

Molecular weight : 592.700

Canonical SMILES : CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C

Synonymes : BDBM32618

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C35H36N4O5

Molecular weight (g/mol) : 592.700

Num. heavy atoms : 44

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.310

Num. rotatable bonds : 7

Num. H-bond acceptors : 7

Num. H-bond donors : 4

Molar Refractivity : 183.830

Plasma TPSA : 136.370

Lipophilicity

Log P_o/w (iLOGP) : 4.050

Log P_o/w (XLOGP3) : 4.310

Log P_o/w (WLOGP) : 5.220

Log P_o/w (MLOGP) : 1.720

Log P_o/w (SILICOS-IT) : 6.790

Consensus Log P_o/w : 4.420

Water Solubility

Log S (ESOL) : -5.850

Solubility : 8.33E-04 mg/ml; 1.41E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.890

Solubility : 7.68E-05 mg/ml; 1.30E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.570

Solubility : 1.61E-05 mg/ml; 2.72E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 73.227

BBB permeant : -1.757

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Parent Level 1 :