3-Bromoisoxazolo[5,4-b]pyridine

Introduction

CAS No. :	864872-31-1	MDL No. :	MFCD06661866
Formula :	C6H3BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMMIPTCIKNLMOV-UHFFFAOYSA-N
M.W :	199.00	Pubchem ID :	2755883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.5
TPSA :	38.92 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.202 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.733 mg/ml ; 0.00369 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0794 mg/ml ; 0.000399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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