Phytochemical Database for Neurological Disease

Phytochemical Name : Syriacusin A

Pubchem CID : 9991528

Molecular formula: C13H12O4

Molecular weight : 232.230

Canonical SMILES : CC1=CC2=C(C(=C(C=C2)O)C=O)C(=C1O)OC

Synonymes : Syriacusin A|2,7-dihydroxy-6-methyl-8-methoxy-1-naphthalenecarbaldehyde

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H12O4

Molecular weight (g/mol) : 232.230

Num. heavy atoms : 17

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.150

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 64.840

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 2.210

Log P_o/w (XLOGP3) : 2.810

Log P_o/w (WLOGP) : 2.380

Log P_o/w (MLOGP) : 1.180

Log P_o/w (SILICOS-IT) : 2.640

Consensus Log P_o/w : 2.240

Water Solubility

Log S (ESOL) : -3.350

Solubility : 1.03E-01 mg/ml; 4.43E-04 mol/l

Class : Soluble

Log S (Ali) : -3.870

Solubility : 3.14E-02 mg/ml; 1.35E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.390

Solubility : 9.37E-02 mg/ml; 4.04E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.894

BBB permeant : -0.455

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.759

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Naphthalenes

Subclass : Naphthols and derivatives

Parent Level 1 : Naphthols and derivatives