2-Bromo-5-(difluoromethyl)-4-methylpyridine

Introduction

CAS No. :	1805019-61-7	MDL No. :	MFCD25477783
Formula :	C7H6BrF2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIRUAJRWGFRMFJ-UHFFFAOYSA-N
M.W :	222.03	Pubchem ID :	119008872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.97
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.0978 mg/ml ; 0.000441 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.36 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0293 mg/ml ; 0.000132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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