1-(5-Bromopyridin-3-yl)-2,2,2-trifluoroethanone hydrochloride

Introduction

CAS No. :	1883347-28-1	MDL No. :	MFCD29075654
Formula :	C7H4BrClF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSBFCATUZMLWIQ-UHFFFAOYSA-N
M.W :	290.47	Pubchem ID :	117587673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.29
TPSA :	29.96 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0456 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.106 mg/ml ; 0.000364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0557 mg/ml ; 0.000192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.62

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

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