3-Bromo-2-chloro-4-(difluoromethoxy)pyridine

Introduction

CAS No. :	1805137-37-4	MDL No. :	MFCD28733844
Formula :	C6H3BrClF2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGPNMARLFKSZIS-UHFFFAOYSA-N
M.W :	258.45	Pubchem ID :	121232132
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	43.54
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.84
Solubility :	0.0372 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0688 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.037 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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