PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 5,6,7,8-Tetrahydro-2,4-dimethylquinoline
PCNDIDOT0905
Pubchem CID : 5321849
Molecular formula: C11H15N

Molecular weight : 161.240

Canonical SMILES : CC1=CC(=NC2=C1CCCC2)C

Synonymes : 5,6,7,8-Tetrahydro-2,4-dimethylquinoline|2,4-dimethyl-5,6,7,8-tetrahydroquinoline|60169-66-6|SCHEMBL527227|DTXSID801276347

Structure
3D structure 2D structure
5321849
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H15N
Molecular weight (g/mol) : 161.240
Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.550
Num. rotatable bonds : 0
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 51.600
Plasma TPSA : 12.890

Lipophilicity

Log Po/w (iLOGP) : 2.430
Log Po/w (XLOGP3) : 2.850
Log Po/w (WLOGP) : 2.580
Log Po/w (MLOGP) : 2.390
Log Po/w (SILICOS-IT) : 3.760
Consensus Log Po/w : 2.800

Water Solubility

Log S (ESOL) : -3.010
Solubility : 1.59E-01 mg/ml; 9.88E-04 mol/l
Class : Soluble
Log S (Ali) : -2.780
Solubility : 2.68E-01 mg/ml; 1.66E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.900
Solubility : 2.04E-02 mg/ml; 1.27E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.899
BBB permeant : 0.390
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) : -1.791

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Quinolines and derivatives
Subclass : Hydroquinolines
Parent Level 1 : Hydroquinolines