Phytochemical Database for Neurological Disease

Phytochemical Name : Isoincensole acetate

Pubchem CID : 6430771

Molecular formula: C21H34O3

Molecular weight : 334.500

Canonical SMILES : CC1=CCC2(CCC(O2)(C(CCC=CCC1)OC(=O)C)C)C(C)C

Synonymes : Isoincensole acetate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H34O3

Molecular weight (g/mol) : 334.500

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.760

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 100.330

Plasma TPSA : 35.530

Lipophilicity

Log P_o/w (iLOGP) : 3.600

Log P_o/w (XLOGP3) : 4.790

Log P_o/w (WLOGP) : 5.350

Log P_o/w (MLOGP) : 3.880

Log P_o/w (SILICOS-IT) : 4.320

Consensus Log P_o/w : 4.390

Water Solubility

Log S (ESOL) : -4.730

Solubility : 6.18E-03 mg/ml; 1.85E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.270

Solubility : 1.80E-03 mg/ml; 5.40E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.190

Solubility : 2.17E-02 mg/ml; 6.50E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.186

BBB permeant : 0.322

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.773

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids