(R)-2-Amino-2-(4-(tert-butyl)phenyl)ethanol hydrochloride - CAS 1391444-61-3

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Product Information

Canonical SMILES
OC[C@H](N)C1=CC=C(C(C)(C)C)C=C1.[H]Cl
InChI Key
XZLMNRBNEGHVNB-MERQFXBCSA-N
MDL
MFCD12758254
Solubility
Soluble in Water

Safety Information

Signal Word
Warning
Precautionary Statement
P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Statements
H302-H315-H319-H335

Physicochemical Properties

Num. heavy atoms
15
Num. arom. heavy atoms
6
Fraction Csp3
0.5
Num. rotatable bonds
3
Num. H-bond acceptors
2.0
Num. H-bond donors
2.0
Molar Refractivity
66.32
TPSA
46.25 Ų

Lipophilicity

Log Po/w (iLOGP)
0.0
Log Po/w (XLOGP3)
2.6
Log Po/w (WLOGP)
2.45
Log Po/w (MLOGP)
2.41
Log Po/w (SILICOS-IT)
2.22
Consensus Log Po/w
1.94

Pharmacokinetics

GI absorption
High
BBB permeant
Yes
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 Inhibitor
Yes
Log Kp (skin permeation)
-5.86 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
1.78
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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