Phytochemical Database for Neurological Disease

Phytochemical Name : Lindenene

Pubchem CID : 72723223

Molecular formula: C15H18O

Molecular weight : 214.300

Canonical SMILES : CC1=COC2=C1CC3C(=C)C4CC4C3(C2)C

Synonymes : Lindenene|24173-83-9

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18O

Molecular weight (g/mol) : 214.300

Num. heavy atoms : 16

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.600

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 64.990

Plasma TPSA : 13.140

Lipophilicity

Log P_o/w (iLOGP) : 2.990

Log P_o/w (XLOGP3) : 3.260

Log P_o/w (WLOGP) : 3.520

Log P_o/w (MLOGP) : 3.420

Log P_o/w (SILICOS-IT) : 4.180

Consensus Log P_o/w : 3.470

Water Solubility

Log S (ESOL) : -3.450

Solubility : 7.54E-02 mg/ml; 3.52E-04 mol/l

Class : Soluble

Log S (Ali) : -3.210

Solubility : 1.32E-01 mg/ml; 6.17E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.290

Solubility : 1.11E-02 mg/ml; 5.16E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.671

BBB permeant : 0.497

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.919

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthofurans

Parent Level 1 : Naphthofurans