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Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1-Butylidene-8-hydroxy-1H-2-benzopyran-4(3H)-one
PCNDIDOT0408
Pubchem CID : 5315862
Molecular formula: C13H14O3

Molecular weight : 218.250

Canonical SMILES : CCCC=C1C2=C(C=CC=C2O)C(=O)CO1

Synonymes : 1-Butylidene-8-hydroxy-1H-2-benzopyran-4(3H)-one

Structure
3D structure 2D structure
5315862
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H14O3
Molecular weight (g/mol) : 218.250
Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.310
Num. rotatable bonds : 2
Num. H-bond acceptors : 3
Num. H-bond donors : 1
Molar Refractivity : 62.140
Plasma TPSA : 46.530

Lipophilicity

Log Po/w (iLOGP) : 2.470
Log Po/w (XLOGP3) : 2.890
Log Po/w (WLOGP) : 2.750
Log Po/w (MLOGP) : 1.230
Log Po/w (SILICOS-IT) : 3.100
Consensus Log Po/w : 2.490

Water Solubility

Log S (ESOL) : -3.160
Solubility : 1.51E-01 mg/ml; 6.93E-04 mol/l
Class : Soluble
Log S (Ali) : -3.530
Solubility : 6.48E-02 mg/ml; 2.97E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.520
Solubility : 6.65E-02 mg/ml; 3.05E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.644
BBB permeant : 0.318
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.307

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Benzopyrans
Subclass : 2-benzopyrans
Parent Level 1 : 2-benzopyrans