4-Methylisoxazole-3-carboxylic acid

Introduction

CAS No. :	215872-46-1	MDL No. :	MFCD11870845
Formula :	C5H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFLBJRPOLLXDSC-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	21893605
Synonyms :

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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.36
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.4
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	5.75 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	4.08 mg/ml ; 0.0321 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 :	2.41

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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