Phytochemical Database for Neurological Disease

Phytochemical Name : (2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol

Pubchem CID : 11066525

Molecular formula: C18H20O4

Molecular weight : 300.300

Canonical SMILES : C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC(CO)O)O

Synonymes : Magnolignan A|MagnolignanA|CHEMBL2346748|(R)-8,9-Dihydroxydihydromagnolol|HY-N3331|AKOS032949007|CS-0023908|(2R)-3-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]propane-1,2-diol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H20O4

Molecular weight (g/mol) : 300.300

Num. heavy atoms : 22

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.220

Num. rotatable bonds : 6

Num. H-bond acceptors : 4

Num. H-bond donors : 4

Molar Refractivity : 86.930

Plasma TPSA : 80.920

Lipophilicity

Log P_o/w (iLOGP) : 2.210

Log P_o/w (XLOGP3) : 2.870

Log P_o/w (WLOGP) : 2.390

Log P_o/w (MLOGP) : 2.120

Log P_o/w (SILICOS-IT) : 3.610

Consensus Log P_o/w : 2.640

Water Solubility

Log S (ESOL) : -3.520

Solubility : 9.11E-02 mg/ml; 3.03E-04 mol/l

Class : Soluble

Log S (Ali) : -4.230

Solubility : 1.77E-02 mg/ml; 5.91E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.310

Solubility : 1.46E-02 mg/ml; 4.86E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.840

BBB permeant : -0.983

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) : -2.750

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Biphenyls and derivatives

Parent Level 1 : Biphenyls and derivatives