3,5-Dimethyl-4-nitroisoxazole

Introduction

CAS No. :	1123-49-5	MDL No. :	MFCD00051656
Formula :	C5H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMQFLWLYAXYFHG-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	261410
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.26
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	0.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.14 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.13 mg/ml ; 0.00798 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	6.08 mg/ml ; 0.0428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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