4-(Hydroxyamino)-4-oxobutanoic acid

Introduction

CAS No. :	4743-99-1	MDL No. :	MFCD01209360
Formula :	C4H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGEUQNZXCIVHPB-UHFFFAOYSA-N
M.W :	133.10	Pubchem ID :	252439
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	26.84
TPSA :	86.63 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) :	-8.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-1.52
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	-0.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.56
Solubility :	479.0 mg/ml ; 3.6 mol/l
Class :	Highly soluble
Log S (Ali) :	0.21
Solubility :	214.0 mg/ml ; 1.61 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.55
Solubility :	467.0 mg/ml ; 3.51 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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