Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Methyl-3-buten-1-ol

Pubchem CID : 94292

Molecular formula: C5H10O

Molecular weight : 86.130

Canonical SMILES : CC(CO)C=C

Synonymes : 2-Methyl-3-buten-1-ol|2-methylbut-3-en-1-ol|4516-90-9|3-Buten-1-ol, 2-methyl-|2-methyl-but-3-en-1-ol|2-methyl-3-butene-1-ol|1-hydroxy-2-methyl-3-butene|NVGOATMUHKIQQG-UHFFFAOYSA-|DTXSID00863410|CHEBI:165505|2-Methyl-3-buten-1-ol, 98%|LMFA05000103|AKOS015912823|HY-147113|FT-0635340|EN300-114046|A936282

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 : 2

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 26.840

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 1.700

Log P_o/w (XLOGP3) : 0.980

Log P_o/w (WLOGP) : 0.800

Log P_o/w (MLOGP) : 1.010

Log P_o/w (SILICOS-IT) : 0.670

Consensus Log P_o/w : 1.030

Water Solubility

Log S (ESOL) : -0.860

Solubility : 1.19E+01 mg/ml; 1.38E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.990

Solubility : 8.75E+00 mg/ml; 1.02E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.490

Solubility : 2.81E+01 mg/ml; 3.27E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.218

BBB permeant : 0.080

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) : -2.284

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