3-Bromo-2-(trifluoromethoxy)pyridine

Introduction

CAS No. :	1086393-00-1	MDL No. :	MFCD11506285
Formula :	C6H3BrF3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRYCOFLBUSTFMV-UHFFFAOYSA-N
M.W :	241.99	Pubchem ID :	92042961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.62
TPSA :	22.12 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0754 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.156 mg/ml ; 0.000644 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0748 mg/ml ; 0.000309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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