2-Bromo-3-(trifluoromethyl)pyridine

Introduction

CAS No. :	175205-82-0	MDL No. :	MFCD00153084
Formula :	C6H3BrF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OFGSIPQYQUVVPL-UHFFFAOYSA-N
M.W :	225.99	Pubchem ID :	5193820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	36.94
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.109 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.466 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0383 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P261-P305+P351+P338	UN#:	2926
Hazard Statements:	H228-H300-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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