Diethyl 2-acetamidomalonate

Introduction

CAS No. :	1068-90-2	MDL No. :	MFCD00009146
Formula :	C9H15NO5	Boiling Point :	-
Linear Structure Formula :	CH3CONHCH(COOCH2CH3)2	InChI Key :	ISOLMABRZPQKOV-UHFFFAOYSA-N
M.W :	217.22	Pubchem ID :	14041
Synonyms :	Diethyl 2-acetamidomalonate	Chemical Name :	Diethyl 2-acetamidomalonate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.95
TPSA :	81.7 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	30.0 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.47 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	11.2 mg/ml ; 0.0518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.93

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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