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

Introduction

CAS No. :	1211526-51-0	MDL No. :	MFCD18257687
Formula :	C7H5BrF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMJHZCUPYJAGGV-UHFFFAOYSA-N
M.W :	240.02	Pubchem ID :	72207178
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.9
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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0923 mg/ml ; 0.000385 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.418 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0167 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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