Phytochemical Database for Neurological Disease

Phytochemical Name : 12-epi-Teucvin

Pubchem CID : 11771798

Molecular formula: C19H20O5

Molecular weight : 328.400

Canonical SMILES : CC1CC2C3=C(CCCC3C14CC(OC4=O)C5=COC=C5)C(=O)O2

Synonymes : 12-epi-Teucvin

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H20O5

Molecular weight (g/mol) : 328.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.580

Num. rotatable bonds : 1

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 84.350

Plasma TPSA : 65.740

Lipophilicity

Log P_o/w (iLOGP) : 2.520

Log P_o/w (XLOGP3) : 2.320

Log P_o/w (WLOGP) : 2.990

Log P_o/w (MLOGP) : 2.340

Log P_o/w (SILICOS-IT) : 3.100

Consensus Log P_o/w : 2.660

Water Solubility

Log S (ESOL) : -3.430

Solubility : 1.23E-01 mg/ml; 3.75E-04 mol/l

Class : Soluble

Log S (Ali) : -3.340

Solubility : 1.50E-01 mg/ml; 4.58E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.150

Solubility : 2.35E-02 mg/ml; 7.14E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.164

BBB permeant : -0.240

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.196

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Lactones

Subclass : Gamma butyrolactones

Parent Level 1 : Gamma butyrolactones