2-Methylthio-5-bromopyridine

Introduction

CAS No. :	51933-78-9	MDL No. :	MFCD03411571
Formula :	C6H6BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFBYLVDSPYTKPR-UHFFFAOYSA-N
M.W :	204.09	Pubchem ID :	11424251
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.66
TPSA :	38.19 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.187 mg/ml ; 0.000915 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.3 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0851 mg/ml ; 0.000417 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:
Hazard Statements:	H302-H318	Packing Group:
GHS Pictogram:

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