Tris[2-(dimethylamino)ethyl]amine

Introduction

CAS No. :	33527-91-2	MDL No. :	MFCD00015607
Formula :	C12H30N4	Boiling Point :	-
Linear Structure Formula :	((CH3)2NCH2CH2)3N	InChI Key :	VMGSQCIDWAUGLQ-UHFFFAOYSA-N
M.W :	230.39	Pubchem ID :	263094
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.38
TPSA :	12.96 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	28.1 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	140.0 mg/ml ; 0.606 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.38 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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