2-Amino-4-bromobenzenethiol

Introduction

CAS No. :	93933-49-4	MDL No. :	MFCD09909742
Formula :	C6H6BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKEYPPZTEITNHZ-UHFFFAOYSA-N
M.W :	204.09	Pubchem ID :	12199294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.8
TPSA :	64.82 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.252 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.173 mg/ml ; 0.00085 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.201 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2923
Hazard Statements:	H301-H312-H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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