Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Methylbut-2-en-1-ol

Pubchem CID : 20799

Molecular formula: C5H10O

Molecular weight : 86.130

Canonical SMILES : CC=C(C)CO

Synonymes : 2-methylbut-2-en-1-ol|2-Buten-1-ol, 2-methyl-|4675-87-0|2 - methyl - 2 - buten - 1 - ol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C5H10O

Molecular weight (g/mol) : 86.130

Num. heavy atoms : 6

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.600

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 26.840

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 1.740

Log P_o/w (XLOGP3) : 1.040

Log P_o/w (WLOGP) : 0.940

Log P_o/w (MLOGP) : 1.010

Log P_o/w (SILICOS-IT) : 0.520

Consensus Log P_o/w : 1.050

Water Solubility

Log S (ESOL) : -0.960

Solubility : 9.37E+00 mg/ml; 1.09E-01 mol/l

Class : Very soluble

Log S (Ali) : -1.060

Solubility : 7.58E+00 mg/ml; 8.81E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.470

Solubility : 2.93E+01 mg/ml; 3.40E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.120

BBB permeant : 0.037

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) : -2.648

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Primary alcohols