PDND
Phytochemical Database for Neurological Disorders
search icon
Advanced search
Phytochemical Name : Denudaquinol
PCNDIDD0073
Pubchem CID : 102025310
Molecular formula: C19H26O4

Molecular weight : 318.400

Canonical SMILES : CC(=CCCC(=CCC1=C(C(=CC(=C1)O)CC(=O)OC)O)C)C

Synonymes : Denudaquinol|1189105-40-5|HY-N10936|CS-0637626

Structure
3D structure 2D structure
102025310
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H26O4
Molecular weight (g/mol) : 318.400
Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.320
Num. rotatable bonds : 8
Num. H-bond acceptors : 4
Num. H-bond donors : 2
Molar Refractivity : 93.590
Plasma TPSA : 123.910

Lipophilicity

Log Po/w (iLOGP) : 1.800
Log Po/w (XLOGP3) : 1.710
Log Po/w (WLOGP) : 0.850
Log Po/w (MLOGP) : -0.570
Log Po/w (SILICOS-IT) : 1.360
Consensus Log Po/w : 1.030

Water Solubility

Log S (ESOL) : -3.460
Solubility : 1.36E-01 mg/ml; 3.49E-04 mol/l
Class : Soluble
Log S (Ali) : -3.930
Solubility : 4.61E-02 mg/ml; 1.18E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.500
Solubility : 1.23E-01 mg/ml; 3.14E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.997
BBB permeant : -0.174
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.894

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Quinone and hydroquinone lipids
Parent Level 1 : Prenylated hydroquinones