5-Methylisoxazole-4-carboxylic acid

Introduction

CAS No. :	42831-50-5	MDL No. :	MFCD00955655
Formula :	C5H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQBXUKGMJCPBMF-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	1425240
Synonyms :		Chemical Name :	5-Methylisoxazole-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.43
TPSA :	63.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	8.75 mg/ml ; 0.0688 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	8.16 mg/ml ; 0.0642 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	14.0 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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