Phytochemical Database for Neurological Disease

Phytochemical Name : Syriacusin B

Pubchem CID : 10015552

Molecular formula: C14H14O5

Molecular weight : 262.260

Canonical SMILES : COC1=C(C=C2C=CC(=C(C2=C1OC)C=O)O)CO

Synonymes : Syriacusin B

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H14O5

Molecular weight (g/mol) : 262.260

Num. heavy atoms : 19

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.210

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 70.470

Plasma TPSA : 75.990

Lipophilicity

Log P_o/w (iLOGP) : 2.450

Log P_o/w (XLOGP3) : 1.890

Log P_o/w (WLOGP) : 1.720

Log P_o/w (MLOGP) : 0.620

Log P_o/w (SILICOS-IT) : 2.560

Consensus Log P_o/w : 1.840

Water Solubility

Log S (ESOL) : -2.780

Solubility : 4.33E-01 mg/ml; 1.65E-03 mol/l

Class : Soluble

Log S (Ali) : -3.110

Solubility : 2.04E-01 mg/ml; 7.79E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.540

Solubility : 7.65E-02 mg/ml; 2.92E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.937

BBB permeant : -0.227

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) : -2.787

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Naphthalenes

Subclass : Naphthols and derivatives

Parent Level 1 : Naphthols and derivatives