(S)-2-Amino-2-(4-iodophenyl)ethan-1-ol hydrochloride - CAS 2376106-42-0

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Product Information

Canonical SMILES
OC[C@H](C1=CC=C(C=C1)I)N.[H]Cl
InChI Key
FXOQGXRQHSKXRI-DDWIOCJRSA-N
MDL
MFCD18375926
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
12
Num. arom. heavy atoms
6
Fraction Csp3
0.25
Num. rotatable bonds
2
Num. H-bond acceptors
2.0
Num. H-bond donors
2.0
Molar Refractivity
59.77
TPSA
46.25 Ų

Lipophilicity

Log Po/w (iLOGP)
0.0
Log Po/w (XLOGP3)
1.58
Log Po/w (WLOGP)
1.76
Log Po/w (MLOGP)
2.12
Log Po/w (SILICOS-IT)
1.94
Consensus Log Po/w
1.48

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)
-7.01 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
1.0 alert: heavy_metal
Leadlikeness
No; 1 violation:MW<0.0
Synthetic Accessibility
2.13
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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