3-Bromoisoxazole-5-carboxylic acid

Introduction

CAS No. :	6567-35-7	MDL No. :	MFCD07368611
Formula :	C4H2BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNIMFLBFJCGBQK-UHFFFAOYSA-N
M.W :	191.97	Pubchem ID :	327716
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.16
TPSA :	63.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.32 mg/ml ; 0.00687 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.27 mg/ml ; 0.00663 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.55 mg/ml ; 0.0341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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