2-Hydroxy-N,N-dimethylacetamide

Introduction

CAS No. :	14658-93-6	MDL No. :	MFCD12137922
Formula :	C4H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JNQVLKWNKVMFBN-UHFFFAOYSA-N
M.W :	103.12	Pubchem ID :	12874682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.6
TPSA :	40.54 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	-0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.24
Solubility :	179.0 mg/ml ; 1.73 mol/l
Class :	Highly soluble
Log S (Ali) :	0.56
Solubility :	377.0 mg/ml ; 3.65 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.3
Solubility :	208.0 mg/ml ; 2.01 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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