(S)-2-Ethylpiperidine hydrochloride - CAS 558479-16-6


Product Information

Canonical SMILES
CC[C@@H]1NCCCC1.[H]Cl
InChI Key
HFEDNVOKYCDBFD-FJXQXJEOSA-N
MDL
MFCD28165866
Solubility
Soluble in Water

Safety Information

Signal Word
Warning
Precautionary Statement
P280-P305+P351+P338
Hazard Statements
H302

Physicochemical Properties

Num. heavy atoms
9
Num. arom. heavy atoms
0
Fraction Csp3
1.0
Num. rotatable bonds
1
Num. H-bond acceptors
1.0
Num. H-bond donors
1.0
Molar Refractivity
47.33
TPSA
12.03 Ų

Lipophilicity

Log Po/w (iLOGP)
0.0
Log Po/w (XLOGP3)
2.4
Log Po/w (WLOGP)
1.96
Log Po/w (MLOGP)
1.83
Log Po/w (SILICOS-IT)
1.89
Consensus Log Po/w
1.62

Pharmacokinetics

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 Inhibitor
No
Log Kp (skin permeation)
-5.51 cm/s

Pharmacokinetics

Lipinski
0.0
Ghose
None
Veber
0.0
Egan
0.0
Muegge
2.0
Bioavailability Score
0.55

Medicinal Chemistry

PAINS
0.0 alert
Brenk
0.0 alert: heavy_metal
Leadlikeness
No; 1 violation:MW<1.0
Synthetic Accessibility
1.62
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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