PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2,3,4-Trimethyl-5-phenyloxazolidine
PCNDIDOT0486
Pubchem CID : 5322112
Molecular formula: C12H17NO

Molecular weight : 191.270

Canonical SMILES : CC1C(OC(N1C)C)C2=CC=CC=C2

Synonymes : 2,3,4-Trimethyl-5-phenyloxazolidine

Structure
3D structure 2D structure
5322112
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H17NO
Molecular weight (g/mol) : 191.270
Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.500
Num. rotatable bonds : 1
Num. H-bond acceptors : 2
Num. H-bond donors : 0
Molar Refractivity : 61.230
Plasma TPSA : 12.470

Lipophilicity

Log Po/w (iLOGP) : 2.700
Log Po/w (XLOGP3) : 2.380
Log Po/w (WLOGP) : 1.720
Log Po/w (MLOGP) : 2.150
Log Po/w (SILICOS-IT) : 1.890
Consensus Log Po/w : 2.170

Water Solubility

Log S (ESOL) : -2.780
Solubility : 3.20E-01 mg/ml; 1.67E-03 mol/l
Class : Soluble
Log S (Ali) : -2.280
Solubility : 9.97E-01 mg/ml; 5.21E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.780
Solubility : 3.20E-01 mg/ml; 1.67E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.850
BBB permeant : 0.514
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) : -2.472

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Benzene and substituted derivatives
Subclass :
Parent Level 1 : Benzene and substituted derivatives