13490-32-9 4-Amino-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide

Introduction

CAS No. :	13490-32-9	MDL No. :	MFCD00186407
Formula :	C3H5N5O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	143.10	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	30.79
TPSA :	123.55 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.4
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	-0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	30.9 mg/ml ; 0.216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.09 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.36
Solubility :	326.0 mg/ml ; 2.28 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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