Phytochemical Database for Neurological Disease

Phytochemical Name : Angelicone

Pubchem CID : 616303

Molecular formula: C16H16O5

Molecular weight : 288.290

Canonical SMILES : CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C

Synonymes : Angelicone|Glabralactone|MLS000574874|CHEMBL1399436|HMS2197A08|HMS3357G04|HY-N10662|37719-98-5|SMR000156205|CS-0633854|5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2-oxo-2H-chromene|5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2H-chromen-2-one #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H16O5

Molecular weight (g/mol) : 288.290

Num. heavy atoms : 21

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.250

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 79.610

Plasma TPSA : 65.740

Lipophilicity

Log P_o/w (iLOGP) : 2.790

Log P_o/w (XLOGP3) : 2.980

Log P_o/w (WLOGP) : 2.960

Log P_o/w (MLOGP) : 1.390

Log P_o/w (SILICOS-IT) : 3.640

Consensus Log P_o/w : 2.750

Water Solubility

Log S (ESOL) : -3.590

Solubility : 7.36E-02 mg/ml; 2.55E-04 mol/l

Class : Soluble

Log S (Ali) : -4.020

Solubility : 2.73E-02 mg/ml; 9.46E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.670

Solubility : 6.11E-03 mg/ml; 2.12E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.290

BBB permeant : -0.528

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.514

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Parent Level 1 : Coumarins and derivatives