Phytochemical Database for Neurological Disease

Phytochemical Name : Belamcandol A

Pubchem CID : 5321906

Molecular formula: C23H38O3

Molecular weight : 362.500

Canonical SMILES : CCCCC=CCCCCCCCCCC1=C(C(=CC(=C1)OC)OC)O

Synonymes : Belamcandol A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H38O3

Molecular weight (g/mol) : 362.500

Num. heavy atoms : 26

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.650

Num. rotatable bonds : 15

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 113.240

Plasma TPSA : 38.690

Lipophilicity

Log P_o/w (iLOGP) : 5.460

Log P_o/w (XLOGP3) : 8.410

Log P_o/w (WLOGP) : 6.820

Log P_o/w (MLOGP) : 4.610

Log P_o/w (SILICOS-IT) : 7.250

Consensus Log P_o/w : 6.510

Water Solubility

Log S (ESOL) : -6.570

Solubility : 9.83E-05 mg/ml; 2.71E-07 mol/l

Class : Poorly soluble

Log S (Ali) : -9.090

Solubility : 2.94E-07 mg/ml; 8.11E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.360

Solubility : 1.57E-05 mg/ml; 4.33E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.680

BBB permeant : -0.393

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.767

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Methoxyphenols

Parent Level 1 : Methoxyphenols