N1,N2-Dimethyl-N1-(2-(methylamino)ethyl)ethane-1,2-diamine

Introduction

CAS No. :	105-84-0	MDL No. :	MFCD00025637
Formula :	C7H19N3	Boiling Point :	-
Linear Structure Formula :	CH3NHCH2CH2N(CH3)CH2CH2NHCH3	InChI Key :	ODZZIKZQNODXFS-UHFFFAOYSA-N
M.W :	145.25	Pubchem ID :	66930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.26
TPSA :	27.3 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.28
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	119.0 mg/ml ; 0.82 mol/l
Class :	Very soluble
Log S (Ali) :	0.3
Solubility :	290.0 mg/ml ; 2.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.21 mg/ml ; 0.00836 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

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

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