PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : CID 6540490
PCNDIDC0156
Pubchem CID : 6540490
Molecular formula: C13H21NO2

Molecular weight : 223.310

Canonical SMILES : CC=C(C)C(=O)OC1CC2CCC(C1)N2C

Synonymes : Tigloidine

Structure
3D structure 2D structure
6540490
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H21NO2
Molecular weight (g/mol) : 223.310
Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.770
Num. rotatable bonds : 3
Num. H-bond acceptors : 3
Num. H-bond donors : 0
Molar Refractivity : 68.000
Plasma TPSA : 29.540

Lipophilicity

Log Po/w (iLOGP) : 3.130
Log Po/w (XLOGP3) : 2.530
Log Po/w (WLOGP) : 1.740
Log Po/w (MLOGP) : 2.040
Log Po/w (SILICOS-IT) : 1.660
Consensus Log Po/w : 2.220

Water Solubility

Log S (ESOL) : -2.620
Solubility : 5.35E-01 mg/ml; 2.40E-03 mol/l
Class : Soluble
Log S (Ali) : -2.800
Solubility : 3.56E-01 mg/ml; 1.60E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.410
Solubility : 8.65E+00 mg/ml; 3.87E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.089
BBB permeant : 0.368
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) : -3.223

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Alkaloids and derivatives
Class : Tropane alkaloids
Subclass :
Parent Level 1 : Tropane alkaloids