(S)-2,6-Diaminohexan-1-ol dihydrochloride - CAS 1041055-24-6

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Product Information

Canonical SMILES
OC[C@@H](N)CCCCN.[H]Cl.[H]Cl
InChI Key
JWJMQDACZPRYJA-ILKKLZGPSA-N
MDL
MFCD28401050
Solubility
Soluble in Water

Safety Information

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

Physicochemical Properties

Num. heavy atoms
11
Num. arom. heavy atoms
0
Fraction Csp3
1.0
Num. rotatable bonds
5
Num. H-bond acceptors
3.0
Num. H-bond donors
3.0
Molar Refractivity
51.46
TPSA
72.27 Ų

Lipophilicity

Log Po/w (iLOGP)
0.0
Log Po/w (XLOGP3)
0.4
Log Po/w (WLOGP)
1.04
Log Po/w (MLOGP)
0.41
Log Po/w (SILICOS-IT)
-0.37
Consensus Log Po/w
0.3

Pharmacokinetics

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 Inhibitor
Yes
Log Kp (skin permeation)
-7.27 cm/s

Pharmacokinetics

Lipinski
0.0
Ghose
None
Veber
0.0
Egan
0.0
Muegge
0.0
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
1.84
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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