Phytochemical Database for Neurological Disease

Phytochemical Name : Alkannan

Pubchem CID : 5317321

Molecular formula: C16H18O4

Molecular weight : 274.310

Canonical SMILES : CC(C)CCCC1=CC(=O)C2=C(C=CC(=C2C1=O)O)O

Synonymes : Alkannan|Alkanna|517-90-8|5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione|SCHEMBL12810826|DTXSID90199654|Q27278359

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H18O4

Molecular weight (g/mol) : 274.310

Num. heavy atoms : 20

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.380

Num. rotatable bonds : 4

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 77.130

Plasma TPSA : 74.600

Lipophilicity

Log P_o/w (iLOGP) : 2.800

Log P_o/w (XLOGP3) : 4.530

Log P_o/w (WLOGP) : 3.230

Log P_o/w (MLOGP) : 1.330

Log P_o/w (SILICOS-IT) : 3.420

Consensus Log P_o/w : 3.060

Water Solubility

Log S (ESOL) : -4.350

Solubility : 1.22E-02 mg/ml; 4.44E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.820

Solubility : 4.17E-04 mg/ml; 1.52E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.920

Solubility : 3.28E-02 mg/ml; 1.20E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.010

BBB permeant : -0.005

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.044

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Naphthalenes

Subclass : Naphthoquinones

Parent Level 1 : Naphthoquinones