N-(2-Hydroxyethyl)ethylenediamine

Introduction

CAS No. :	111-41-1	MDL No. :	MFCD00008170
Formula :	C4H12N2O	Boiling Point :	-
Linear Structure Formula :	OHC2H4NHC2H4NH2	InChI Key :	LHIJANUOQQMGNT-UHFFFAOYSA-N
M.W :	104.15	Pubchem ID :	8112
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	28.01
TPSA :	58.28 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) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	-1.47
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	-0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.84
Solubility :	725.0 mg/ml ; 6.97 mol/l
Class :	Highly soluble
Log S (Ali) :	0.98
Solubility :	992.0 mg/ml ; 9.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	29.7 mg/ml ; 0.285 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:	P201-P202-P260-P264-P272-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P308+P313-P405-P501	UN#:	2735
Hazard Statements:	H314-H317-H360	Packing Group:	Ⅱ
GHS Pictogram:

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