Phytochemical Database for Neurological Disease

Phytochemical Name : Syriacusin C

Pubchem CID : 10105245

Molecular formula: C13H10O4

Molecular weight : 230.220

Canonical SMILES : CC1=CC2=C3C(=C(C=C2)O)C(=O)OC3=C1OC

Synonymes : Syriacusin C

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H10O4

Molecular weight (g/mol) : 230.220

Num. heavy atoms : 17

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.150

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 62.390

Plasma TPSA : 55.760

Lipophilicity

Log P_o/w (iLOGP) : 2.280

Log P_o/w (XLOGP3) : 3.190

Log P_o/w (WLOGP) : 2.400

Log P_o/w (MLOGP) : 1.870

Log P_o/w (SILICOS-IT) : 2.930

Consensus Log P_o/w : 2.530

Water Solubility

Log S (ESOL) : -3.650

Solubility : 5.20E-02 mg/ml; 2.26E-04 mol/l

Class : Soluble

Log S (Ali) : -4.030

Solubility : 2.14E-02 mg/ml; 9.28E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.920

Solubility : 2.76E-02 mg/ml; 1.20E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.661

BBB permeant : -0.052

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) : -2.974

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Naphthalenes

Subclass : Naphthols and derivatives

Parent Level 1 : Naphthols and derivatives