2,2'-Diamino-N-methyldiethylamine

Introduction

CAS No. :	4097-88-5	MDL No. :	MFCD00198039
Formula :	C5H15N3	Boiling Point :	No data available
Linear Structure Formula :	NH2C2H4NCH3C2H4NH2	InChI Key :	HYSQEYLBJYFNMH-UHFFFAOYSA-N
M.W :	117.19	Pubchem ID :	430288
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 :	2.0
Molar Refractivity :	34.46
TPSA :	55.28 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	-1.43
Log Po/w (WLOGP) :	-1.16
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-1.21
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.6
Solubility :	465.0 mg/ml ; 3.97 mol/l
Class :	Highly soluble
Log S (Ali) :	0.77
Solubility :	693.0 mg/ml ; 5.91 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	41.4 mg/ml ; 0.353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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