4-Nitroisoxazole

Introduction

CAS No. :	1121-13-7	MDL No. :	MFCD06638027
Formula :	C3H2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLLMLGQOFWRRTH-UHFFFAOYSA-N
M.W :	114.06	Pubchem ID :	11332437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.32
TPSA :	71.85 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-1.62
Log Po/w (SILICOS-IT) :	-0.99
Consensus Log Po/w :	-0.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.07
Solubility :	9.72 mg/ml ; 0.0852 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	6.16 mg/ml ; 0.054 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	31.2 mg/ml ; 0.274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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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