3-Bromo-2-chloro-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	71701-92-3	MDL No. :	MFCD09878432
Formula :	C6H2BrClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVQLMGPWTHAUPV-UHFFFAOYSA-N
M.W :	260.44	Pubchem ID :	13536061
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0332 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.119 mg/ml ; 0.000457 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 :	1.99

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P301+P310-P302+P352-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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