PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Globeflowery acid
PCNDIDG0101
Pubchem CID : 6451636
Molecular formula: C13H16O4

Molecular weight : 236.260

Canonical SMILES : CC1(CCC2=C(O1)C(=CC(=C2)C(=O)O)OC)C

Synonymes : Globeflowery acid|4041-28-5|2H-1-Benzopyran-6-carboxylic acid, 3,4-dihydro-8-methoxy-2,2-dimethyl-|DTXSID20193423

Structure
3D structure 2D structure
6451636
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H16O4
Molecular weight (g/mol) : 236.260
Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.460
Num. rotatable bonds : 2
Num. H-bond acceptors : 4
Num. H-bond donors : 1
Molar Refractivity : 63.700
Plasma TPSA : 55.760

Lipophilicity

Log Po/w (iLOGP) : 2.230
Log Po/w (XLOGP3) : 2.400
Log Po/w (WLOGP) : 2.500
Log Po/w (MLOGP) : 1.810
Log Po/w (SILICOS-IT) : 2.620
Consensus Log Po/w : 2.310

Water Solubility

Log S (ESOL) : -2.950
Solubility : 2.68E-01 mg/ml; 1.13E-03 mol/l
Class : Soluble
Log S (Ali) : -3.210
Solubility : 1.45E-01 mg/ml; 6.13E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.240
Solubility : 1.36E-01 mg/ml; 5.75E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : 0.199
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) : -2.730

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.850

Phytochemical classification

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