Phytochemical Database for Neurological Disease

Phytochemical Name : (+)-Matatabiether

Pubchem CID : 101297655

Molecular formula: C10H16O

Molecular weight : 152.230

Canonical SMILES : CC1COC2(CCC1C2=C)C

Synonymes : (+)-Matatabiether|24189-95-5

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H16O

Molecular weight (g/mol) : 152.230

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.800

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 46.600

Plasma TPSA : 9.230

Lipophilicity

Log P_o/w (iLOGP) : 2.480

Log P_o/w (XLOGP3) : 1.680

Log P_o/w (WLOGP) : 2.380

Log P_o/w (MLOGP) : 2.300

Log P_o/w (SILICOS-IT) : 2.730

Consensus Log P_o/w : 2.310

Water Solubility

Log S (ESOL) : -1.840

Solubility : 2.19E+00 mg/ml; 1.44E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.490

Solubility : 4.94E+00 mg/ml; 3.25E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -2.230

Solubility : 8.94E-01 mg/ml; 5.87E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.178

BBB permeant : 0.674

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.180

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Oxepanes

Parent Level 1 : Oxepanes