(R)-2-Amino-2-(4-(tert-butyl)phenyl)ethanol hydrochloride

Introduction

CAS No. :	1391444-61-3	MDL No. :	MFCD12758254
Formula :	C12H20ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZLMNRBNEGHVNB-MERQFXBCSA-N
M.W :	229.75	Pubchem ID :	145711649
Synonyms :

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

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

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

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.23 mg/ml ; 0.000999 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.138 mg/ml ; 0.000602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.17 mg/ml ; 0.000741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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