5-Bromo-2-(difluoromethoxy)pyridine

Introduction

CAS No. :	899452-26-7	MDL No. :	MFCD11977440
Formula :	C6H4BrF2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUKUVGKMNSUOJF-UHFFFAOYSA-N
M.W :	224.00	Pubchem ID :	49853416
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.53
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.122 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.269 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.131 mg/ml ; 0.000586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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