5-Methyl-4-nitro-3-isoxazolecarboxylic acid

Introduction

CAS No. :	960225-75-6	MDL No. :	MFCD11520861
Formula :	C5H4N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GIRMISJOXYRPLD-UHFFFAOYSA-N
M.W :	172.10	Pubchem ID :	50998636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.25
TPSA :	109.15 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	7.29 mg/ml ; 0.0424 mol/l
Class :	Very soluble
Log S (Ali) :	-2.32
Solubility :	0.822 mg/ml ; 0.00478 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	72.4 mg/ml ; 0.421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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

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