2-Bromo-3-methylpyridine

Introduction

CAS No. :	3430-17-9	MDL No. :	MFCD00239380
Formula :	C6H6BrN	Boiling Point :	-
Linear Structure Formula :	NC5H3(CH3)Br	InChI Key :	PZSISEFPCYMBDL-UHFFFAOYSA-N
M.W :	172.02	Pubchem ID :	220832
Synonyms :	2-Bromo-3-picoline

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.9
TPSA :	12.89 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.231 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.23 mg/ml ; 0.00714 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.0948 mg/ml ; 0.000551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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