(S)-3-Aminobutanenitrile hydrochloride - CAS 1073666-54-2

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Product Information

Canonical SMILES
C[C@H](N)CC#N.[H]Cl
InChI Key
YUOMYYHJZHVWDF-WCCKRBBISA-N
MDL
MFCD18651598
Solubility
Soluble in Water

Safety Information

Signal Word
Warning
Precautionary Statement
P261-P305+P351+P338
Hazard Statements
H302-H315-H319-H335

Physicochemical Properties

Num. heavy atoms
7
Num. arom. heavy atoms
0
Fraction Csp3
0.75
Num. rotatable bonds
1
Num. H-bond acceptors
2.0
Num. H-bond donors
1.0
Molar Refractivity
30.76
TPSA
49.81 Ų

Lipophilicity

Log Po/w (iLOGP)
0.0
Log Po/w (XLOGP3)
0.21
Log Po/w (WLOGP)
1.05
Log Po/w (MLOGP)
0.08
Log Po/w (SILICOS-IT)
-0.3
Consensus Log Po/w
0.21

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
Yes
Log Kp (skin permeation)
-6.89 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
1.88
The molarity calculator equation

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

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The dilution calculator equation

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

This equation is commonly abbreviated as: C1V1 = C2V2

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