2-Amino-2-(4-bromophenyl)ethanol

Introduction

CAS No. :	201403-02-3	MDL No. :	MFCD12782005
Formula :	C8H10BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTNHFPRYCCCOQV-UHFFFAOYSA-N
M.W :	216.08	Pubchem ID :	14853193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	47.78
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.33 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	9.15 mg/ml ; 0.0423 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.362 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P305+P351+P338	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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