Acetohydroxamic acid

Introduction

CAS No. :	546-88-3	MDL No. :	MFCD00009994
Formula :	C2H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRUDCFGSUDOHDG-UHFFFAOYSA-N
M.W :	75.07	Pubchem ID :	1990
Synonyms :	N-Hydroxyacetamide;AHA;NSC 408425;NSC 176136;NSC 5073

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	15.46
TPSA :	49.33 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-1.59
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.98
Consensus Log Po/w :	-0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.76
Solubility :	434.0 mg/ml ; 5.78 mol/l
Class :	Highly soluble
Log S (Ali) :	1.06
Solubility :	867.0 mg/ml ; 11.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.44
Solubility :	206.0 mg/ml ; 2.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H360	Packing Group:	N/A
GHS Pictogram:

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