Phytochemical Database for Neurological Disease

Phytochemical Name : Oct-2-ynal

Pubchem CID : 74610

Molecular formula: C8H12O

Molecular weight : 124.180

Canonical SMILES : CCCCCC#CC=O

Synonymes : Oct-2-ynal|2-Octynal|1846-68-0|2-OCTYNAL 97|EINECS 217-427-5|Amylpropiolaldehyd|2-Octynal, 97%|SCHEMBL477611|CHEMBL4064400|DTXSID10171593|STR05446|AKOS024386546|J-011832

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H12O

Molecular weight (g/mol) : 124.180

Num. heavy atoms : 9

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.620

Num. rotatable bonds : 3

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 38.930

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.190

Log P_o/w (XLOGP3) : 2.770

Log P_o/w (WLOGP) : 1.850

Log P_o/w (MLOGP) : 1.970

Log P_o/w (SILICOS-IT) : 2.120

Consensus Log P_o/w : 2.180

Water Solubility

Log S (ESOL) : -2.160

Solubility : 8.65E-01 mg/ml; 6.97E-03 mol/l

Class : Soluble

Log S (Ali) : -2.780

Solubility : 2.04E-01 mg/ml; 1.64E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.870

Solubility : 1.66E+00 mg/ml; 1.34E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.894

BBB permeant : 0.515

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) : -1.546

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Carbonyl compounds

Parent Level 1 : Aldehydes