PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1,7-Dimethoxynaphthalene
PCNDIDOT0360
Pubchem CID : 79197
Molecular formula: C12H12O2

Molecular weight : 188.220

Canonical SMILES : COC1=CC2=C(C=CC=C2OC)C=C1

Synonymes : 1,7-Dimethoxynaphthalene|5309-18-2|Naphthalene, 1,7-dimethoxy-|NSC 59835|Naphthalene, 1,7-dimethoxy- (8CI)(9CI)|NSC59835|SCHEMBL443625|1,7-Dimethoxynaphthalene, 97%|DTXSID30201169|MFCD00039590|NSC-59835|AKOS015913483|BS-22677|CS-0204915|FT-0635610

Structure
3D structure 2D structure
79197
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H12O2
Molecular weight (g/mol) : 188.220
Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.170
Num. rotatable bonds : 2
Num. H-bond acceptors : 2
Num. H-bond donors : 0
Molar Refractivity : 56.930
Plasma TPSA : 18.460

Lipophilicity

Log Po/w (iLOGP) : 2.600
Log Po/w (XLOGP3) : 3.420
Log Po/w (WLOGP) : 2.860
Log Po/w (MLOGP) : 2.450
Log Po/w (SILICOS-IT) : 2.970
Consensus Log Po/w : 2.860

Water Solubility

Log S (ESOL) : -3.560
Solubility : 5.21E-02 mg/ml; 2.77E-04 mol/l
Class : Soluble
Log S (Ali) : -3.490
Solubility : 6.12E-02 mg/ml; 3.25E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.330
Solubility : 8.80E-03 mg/ml; 4.68E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.413
BBB permeant : 0.346
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.002

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Naphthalenes
Subclass :
Parent Level 1 : Naphthalenes