3-Bromo-2-methyl-6-(trifluoromethyl)pyridine

Introduction

CAS No. :	1010422-53-3	MDL No. :	MFCD18255964
Formula :	C7H5BrF3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKKRFOKZVOJQNN-UHFFFAOYSA-N
M.W :	240.02	Pubchem ID :	70700828
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0884 mg/ml ; 0.000368 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.39 mg/ml ; 0.00162 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 :	1.66

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

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