2-Bromo-6-(methylthio)pyridine

Introduction

CAS No. :	74134-42-2	MDL No. :	MFCD09265530
Formula :	C6H6BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWFMGEWBDIDVPZ-UHFFFAOYSA-N
M.W :	204.09	Pubchem ID :	12560807
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.116 mg/ml ; 0.000567 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.136 mg/ml ; 0.000667 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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