2-Amino-4-bromo-5-chlorophenol

Introduction

CAS No. :	1037298-14-8	MDL No. :	MFCD25978069
Formula :	C6H5BrClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXDRSNMVNIIREK-UHFFFAOYSA-N
M.W :	222.47	Pubchem ID :	119001401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.58
TPSA :	46.25 Ų

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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.199 mg/ml ; 0.000893 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.348 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.256 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P272-P280-P285-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P342+P311-P362-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H302-H315-H317-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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