Phytochemical Database for Neurological Disease

Phytochemical Name : 3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan

Pubchem CID : 99117375

Molecular formula: C15H20O

Molecular weight : 216.320

Canonical SMILES : CC1=CCC2=C(CC(=CCC1)C)OC=C2C

Synonymes : Isofuranodiene|3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan|(5Z,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan|57566-47-9|AKOS032948676

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O

Molecular weight (g/mol) : 216.320

Num. heavy atoms : 16

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.470

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 69.000

Plasma TPSA : 13.140

Lipophilicity

Log P_o/w (iLOGP) : 3.050

Log P_o/w (XLOGP3) : 3.680

Log P_o/w (WLOGP) : 4.360

Log P_o/w (MLOGP) : 3.330

Log P_o/w (SILICOS-IT) : 4.300

Consensus Log P_o/w : 3.740

Water Solubility

Log S (ESOL) : -3.730

Solubility : 4.02E-02 mg/ml; 1.86E-04 mol/l

Class : Soluble

Log S (Ali) : -3.650

Solubility : 4.89E-02 mg/ml; 2.26E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.510

Solubility : 6.73E-03 mg/ml; 3.11E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.252

BBB permeant : 0.356

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.712

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Germacrane sesquiterpenoids