Phytochemical Database for Neurological Disease

Phytochemical Name : (2S)-but-3-en-2-ol

Pubchem CID : 6999790

Molecular formula: C4H8O

Molecular weight : 72.110

Canonical SMILES : CC(C=C)O

Synonymes : (2S)-but-3-en-2-ol|6118-13-4|(s)-3-buten-2-ol|3-Buten-2-ol, (2S)-|(S)-(-)-3-buten-2-ol|(2S)-3-buten-2-ol|DTXSID40426447|MFCD01320812|E80033|A832492

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C4H8O

Molecular weight (g/mol) : 72.110

Num. heavy atoms : 5

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.500

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 22.030

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 1.430

Log P_o/w (XLOGP3) : 0.590

Log P_o/w (WLOGP) : 0.550

Log P_o/w (MLOGP) : 0.600

Log P_o/w (SILICOS-IT) : 0.260

Consensus Log P_o/w : 0.690

Water Solubility

Log S (ESOL) : -0.590

Solubility : 1.84E+01 mg/ml; 2.55E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.590

Solubility : 1.86E+01 mg/ml; 2.58E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.050

Solubility : 6.47E+01 mg/ml; 8.97E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.756

BBB permeant : 0.025

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) : -2.843

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Secondary alcohols