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Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2-Hydroxy-6-(12-phenyldodecyl)benzoic acid
PCNDIDOT0600
Pubchem CID : 14655079
Molecular formula: C25H34O3

Molecular weight : 382.500

Canonical SMILES : C1=CC=C(C=C1)CCCCCCCCCCCCC2=C(C(=CC=C2)O)C(=O)O

Synonymes : 2-hydroxy-6-(12-phenyldodecyl)benzoic acid|76261-17-1|CHEMBL479327|DTXSID80562656|6-(12-Phenyldodecyl)-2-hydroxybenzoic acid

Structure
3D structure 2D structure
14655079
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H34O3
Molecular weight (g/mol) : 382.500
Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.480
Num. rotatable bonds : 14
Num. H-bond acceptors : 3
Num. H-bond donors : 2
Molar Refractivity : 117.750
Plasma TPSA : 57.530

Lipophilicity

Log Po/w (iLOGP) : 3.920
Log Po/w (XLOGP3) : 9.280
Log Po/w (WLOGP) : 6.780
Log Po/w (MLOGP) : 5.320
Log Po/w (SILICOS-IT) : 7.110
Consensus Log Po/w : 6.480

Water Solubility

Log S (ESOL) : -7.450
Solubility : 1.35E-05 mg/ml; 3.54E-08 mol/l
Class : Poorly soluble
Log S (Ali) : -10.390
Solubility : 1.56E-08 mg/ml; 4.08E-11 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -8.510
Solubility : 1.19E-06 mg/ml; 3.12E-09 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.749
BBB permeant : -0.285
P-gp substrate : Yes
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) : -2.735

Druglikeness

Lipinski : 1
Ghose : 1
Veber : 1
Egan : 1
Muegge : 1
Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Benzene and substituted derivatives
Subclass : Benzoic acids and derivatives
Parent Level 1 : Hydroxybenzoic acid derivatives