PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2-Decene-4,6-diyne-1-ol acetate
PCNDIDOT0582
Pubchem CID : 5318914
Molecular formula: C12H14O2

Molecular weight : 190.240

Canonical SMILES : CCCC#CC#CC=CCOC(=O)C

Synonymes : 2-Decene-4,6-diyne-1-ol acetate|(E)-1-Acetoxy-2-decene-4,6-diyne|24486-26-8

Structure
3D structure 2D structure
5318914
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H14O2
Molecular weight (g/mol) : 190.240
Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.420
Num. rotatable bonds : 5
Num. H-bond acceptors : 2
Num. H-bond donors : 0
Molar Refractivity : 56.930
Plasma TPSA : 26.300

Lipophilicity

Log Po/w (iLOGP) : 3.350
Log Po/w (XLOGP3) : 3.590
Log Po/w (WLOGP) : 2.070
Log Po/w (MLOGP) : 2.860
Log Po/w (SILICOS-IT) : 2.820
Consensus Log Po/w : 2.940

Water Solubility

Log S (ESOL) : -3.020
Solubility : 1.83E-01 mg/ml; 9.61E-04 mol/l
Class : Soluble
Log S (Ali) : -3.830
Solubility : 2.82E-02 mg/ml; 1.48E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.820
Solubility : 2.91E+00 mg/ml; 1.53E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.078
BBB permeant : 0.459
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) : -1.693

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Fatty Acyls
Subclass : Fatty alcohol esters
Parent Level 1 : Fatty alcohol esters