3-(Bromomethyl)-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	1227574-31-3	MDL No. :	MFCD13178238
Formula :	C7H5BrF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXNJVBBHAGFQEL-UHFFFAOYSA-N
M.W :	240.02	Pubchem ID :	92132856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.07
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.235 mg/ml ; 0.00098 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.52 mg/ml ; 0.00634 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.016 mg/ml ; 0.0000668 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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