Phytochemical Database for Neurological Disease

Phytochemical Name : Ledol

Pubchem CID : 92812

Molecular formula: C15H26O

Molecular weight : 222.370

Canonical SMILES : CC1CCC2C1C3C(C3(C)C)CCC2(C)O

Synonymes : Ledol|ledum camphor|577-27-5|(+)-Ledol|Porschcampho|(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol|CHEBI:6401|SCHEMBL2196676|CHEMBL4525000|DTXSID40877915|C09698|Q19291552

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H26O

Molecular weight (g/mol) : 222.370

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 68.820

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 3.080

Log P_o/w (XLOGP3) : 3.740

Log P_o/w (WLOGP) : 3.470

Log P_o/w (MLOGP) : 3.810

Log P_o/w (SILICOS-IT) : 3.000

Consensus Log P_o/w : 3.420

Water Solubility

Log S (ESOL) : -3.570

Solubility : 5.92E-02 mg/ml; 2.66E-04 mol/l

Class : Soluble

Log S (Ali) : -3.860

Solubility : 3.09E-02 mg/ml; 1.39E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.730

Solubility : 4.10E-01 mg/ml; 1.85E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.814

BBB permeant : 0.632

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) : -2.178

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Aromadendrane sesquiterpenoids