PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 4-Ethylphenetole
PCNDIDOT0840
Pubchem CID : 74107
Molecular formula: C10H14O

Molecular weight : 150.220

Canonical SMILES : CCC1=CC=C(C=C1)OCC

Synonymes : 4-Ethylphenetole|1585-06-4|1-Ethoxy-4-ethylbenzene|p-Ethylphenetole|Benzene, 1-ethoxy-4-ethyl-|AJ8TDS5TFC|EINECS 216-438-2|4-Athyl-phenetol|4-Ethyl phenetol|p - ethylphenetole|UNII-AJ8TDS5TFC|4-ETHOXYETHYLBENZENE|1-Ethoxy-4-ethylbenzene #|SCHEMBL31423|DTXSID60166434|BAA58506|MFCD00191432|AKOS008948206|BS-53380|CS-0152508|E0435|FT-0657875|D90515|A809934

Structure
3D structure 2D structure
74107
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H14O
Molecular weight (g/mol) : 150.220
Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.400
Num. rotatable bonds : 3
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 47.510
Plasma TPSA : 9.230

Lipophilicity

Log Po/w (iLOGP) : 2.640
Log Po/w (XLOGP3) : 3.280
Log Po/w (WLOGP) : 2.650
Log Po/w (MLOGP) : 2.760
Log Po/w (SILICOS-IT) : 2.970
Consensus Log Po/w : 2.860

Water Solubility

Log S (ESOL) : -3.040
Solubility : 1.36E-01 mg/ml; 9.05E-04 mol/l
Class : Soluble
Log S (Ali) : -3.150
Solubility : 1.07E-01 mg/ml; 7.10E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.700
Solubility : 2.98E-02 mg/ml; 1.98E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.698
BBB permeant : 0.558
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) : -1.217

Druglikeness

Lipinski : 0
Ghose : 1
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Phenol ethers
Subclass :
Parent Level 1 : Phenol ethers