3-Bromo-2-chloro-6-(trifluoromethyl)pyridine

Introduction

CAS No. :	1159512-34-1	MDL No. :	MFCD11226615
Formula :	C6H2BrClF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYJCRNGOIVXMOZ-UHFFFAOYSA-N
M.W :	260.44	Pubchem ID :	45480431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.95
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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0318 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.111 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0108 mg/ml ; 0.0000414 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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