2-(1H-Imidazol-4-yl)ethan-1-amine dihydrochloride

Introduction

CAS No. :	56-92-8	MDL No. :	MFCD00012703
Formula :	C5H11Cl2N3	Boiling Point :	-
Linear Structure Formula :	N2C3H3CH2CH2NH2·2HCl	InChI Key :	PPZMYIBUHIPZOS-UHFFFAOYSA-N
M.W :	184.07	Pubchem ID :	5818
Synonyms :	Ceplene;Histamine dihydrochloride	Chemical Name :	2-(1H-Imidazol-4-yl)ethan-1-amine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.0
TPSA :	54.7 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	2.53 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.21 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.37 mg/ml ; 0.0238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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