2-Aminoethyldiisopropylamine

Introduction

CAS No. :	121-05-1	MDL No. :	MFCD00015015
Formula :	C8H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CURJNMSGPBXOGK-UHFFFAOYSA-N
M.W :	144.26	Pubchem ID :	8459
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.17
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	12.9 mg/ml ; 0.0891 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	10.9 mg/ml ; 0.0758 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	7.42 mg/ml ; 0.0514 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501	UN#:	2734
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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