2,5-Dibromo-3-(trifluoromethyl)pyridine

Introduction

CAS No. :	79623-39-5	MDL No. :	MFCD13185530
Formula :	C6H2Br2F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPJRLWMELJRXLB-UHFFFAOYSA-N
M.W :	304.89	Pubchem ID :	70701171
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 :	44.64
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0189 mg/ml ; 0.000062 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.4
Solubility :	0.121 mg/ml ; 0.000396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00762 mg/ml ; 0.000025 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

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

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