PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (3R)-2,2,3-trimethyloxirane
PCNDIDOT0156
Pubchem CID : 6999849
Molecular formula: C5H10O

Molecular weight : 86.130

Canonical SMILES : CC1C(O1)(C)C

Synonymes : (3R)-2,2,3-trimethyloxirane|(R)-2,2,3-Trimethyloxirane|A828285

Structure
3D structure 2D structure
6999849
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C5H10O
Molecular weight (g/mol) : 86.130
Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.000
Num. rotatable bonds : 0
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 25.160
Plasma TPSA : 12.530

Lipophilicity

Log Po/w (iLOGP) : 1.950
Log Po/w (XLOGP3) : 0.900
Log Po/w (WLOGP) : 1.180
Log Po/w (MLOGP) : 0.760
Log Po/w (SILICOS-IT) : 1.640
Consensus Log Po/w : 1.290

Water Solubility

Log S (ESOL) : -0.940
Solubility : 9.87E+00 mg/ml; 1.15E-01 mol/l
Class : Very soluble
Log S (Ali) : -0.750
Solubility : 1.54E+01 mg/ml; 1.79E-01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.980
Solubility : 8.92E+00 mg/ml; 1.04E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : 0.013
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) : -3.051

Druglikeness

Lipinski : 0
Ghose : 3
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Epoxides
Subclass :
Parent Level 1 : Epoxides