N1-(2-aminoethyl)ethane-1,2-diamine xhydrochloride

Introduction

CAS No. :	21120-99-0	MDL No. :	N/A
Formula :	C4H13N3.xHCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDAOFKBIOKDCPC-UHFFFAOYSA-N
M.W :	139.63 (monohydrochloride basis)	Pubchem ID :	23504002
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.52
TPSA :	64.07 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.28
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.36
Solubility :	323.0 mg/ml ; 2.32 mol/l
Class :	Highly soluble
Log S (Ali) :	0.43
Solubility :	377.0 mg/ml ; 2.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	24.3 mg/ml ; 0.174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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

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