3-Bromo-6-mercaptopyridine

Introduction

CAS No. :	56673-34-8	MDL No. :	MFCD09729468
Formula :	C5H4BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JPWXLRZTRDTFMR-UHFFFAOYSA-N
M.W :	190.06	Pubchem ID :	16058863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.19
TPSA :	51.69 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.267 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.343 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.194 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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