PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1,1,9,9a-Tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one
PCNDIDOT0317
Pubchem CID : 281075
Molecular formula: C15H22O3

Molecular weight : 250.330

Canonical SMILES : CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C

Synonymes : NSC133568|NSC-133568|FT-0698067|B2703-464523

Structure
3D structure 2D structure
281075
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O3
Molecular weight (g/mol) : 250.330
Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.800
Num. rotatable bonds : 0
Num. H-bond acceptors : 3
Num. H-bond donors : 0
Molar Refractivity : 69.550
Plasma TPSA : 35.530

Lipophilicity

Log Po/w (iLOGP) : 2.530
Log Po/w (XLOGP3) : 2.870
Log Po/w (WLOGP) : 3.050
Log Po/w (MLOGP) : 2.560
Log Po/w (SILICOS-IT) : 2.830
Consensus Log Po/w : 2.770

Water Solubility

Log S (ESOL) : -3.200
Solubility : 1.58E-01 mg/ml; 6.31E-04 mol/l
Class : Soluble
Log S (Ali) : -3.280
Solubility : 1.33E-01 mg/ml; 5.30E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.890
Solubility : 3.23E-01 mg/ml; 1.29E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.545
BBB permeant : 0.488
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) : -2.953

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 : Sesquiterpenoids
Parent Level 1 : Sesquiterpenoids