PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Spiroxabovolide
PCNDIDS0146
Pubchem CID : 53755061
Molecular formula: C11H16O3

Molecular weight : 196.240

Canonical SMILES : CC1CCCC2(O1)C(=C(C(=O)O2)C)C

Synonymes : Spiroxabovolide|SCHEMBL11884402|41059-94-3

Structure
3D structure 2D structure
53755061
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H16O3
Molecular weight (g/mol) : 196.240
Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.730
Num. rotatable bonds : 0
Num. H-bond acceptors : 3
Num. H-bond donors : 0
Molar Refractivity : 52.700
Plasma TPSA : 35.530

Lipophilicity

Log Po/w (iLOGP) : 2.550
Log Po/w (XLOGP3) : 1.590
Log Po/w (WLOGP) : 2.160
Log Po/w (MLOGP) : 1.900
Log Po/w (SILICOS-IT) : 2.410
Consensus Log Po/w : 2.120

Water Solubility

Log S (ESOL) : -2.060
Solubility : 1.72E+00 mg/ml; 8.74E-03 mol/l
Class : Soluble
Log S (Ali) : -1.950
Solubility : 2.22E+00 mg/ml; 1.13E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.360
Solubility : 8.53E-01 mg/ml; 4.35E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.813
BBB permeant : 0.740
P-gp substrate : No
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) : -2.842

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organic oxygen compounds
Class : Organooxygen compounds
Subclass : Ethers
Parent Level 1 : Acetals