PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one
PCNDIDOT1063
Pubchem CID : 586435
Molecular formula: C13H20O3

Molecular weight : 224.300

Canonical SMILES : CCOC12CCC3CCCCC3(C1)C(=O)O2

Synonymes : 9-Ethoxy-10-oxatricyclo[7.2.1.0(1,6)]dodecan-11-one

Structure
3D structure 2D structure
586435
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H20O3
Molecular weight (g/mol) : 224.300
Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.920
Num. rotatable bonds : 2
Num. H-bond acceptors : 3
Num. H-bond donors : 0
Molar Refractivity : 60.410
Plasma TPSA : 35.530

Lipophilicity

Log Po/w (iLOGP) : 2.720
Log Po/w (XLOGP3) : 2.740
Log Po/w (WLOGP) : 2.640
Log Po/w (MLOGP) : 2.560
Log Po/w (SILICOS-IT) : 2.870
Consensus Log Po/w : 2.710

Water Solubility

Log S (ESOL) : -2.820
Solubility : 3.36E-01 mg/ml; 1.50E-03 mol/l
Class : Soluble
Log S (Ali) : -3.140
Solubility : 1.62E-01 mg/ml; 7.23E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.840
Solubility : 3.21E-01 mg/ml; 1.43E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.260
BBB permeant : 0.150
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.744

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Lactones
Subclass : Gamma butyrolactones
Parent Level 1 : Gamma butyrolactones