N-AcetylethylenediaMine

Introduction

CAS No. :	1001-53-2	MDL No. :	MFCD00008163
Formula :	C4H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAKZISABEDGGSV-UHFFFAOYSA-N
M.W :	102.14	Pubchem ID :	66082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.05
TPSA :	55.12 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.61
Solubility :	413.0 mg/ml ; 4.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.74
Solubility :	567.0 mg/ml ; 5.55 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	23.2 mg/ml ; 0.228 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:	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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