N1-(2-(Dimethylamino)ethyl)-N1,N2,N2-trimethylethane-1,2-diamine

Introduction

CAS No. :	3030-47-5	MDL No. :	MFCD00014876
Formula :	C9H23N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UKODFQOELJFMII-UHFFFAOYSA-N
M.W :	173.30	Pubchem ID :	18196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.06
TPSA :	9.72 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	32.1 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	135.0 mg/ml ; 0.78 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	6.29 mg/ml ; 0.0363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H302-H311-H314	Packing Group:	Ⅱ
GHS Pictogram:

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