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

Introduction

CAS No. :	51-45-6	MDL No. :	MFCD00005210
Formula :	C5H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	111.15	Pubchem ID :	-
Synonyms :	Ergamine;NSC 33792	Chemical Name :	2-(1H-Imidazol-4-yl)ethan-1-amine

Physicochemical Properties

Num. heavy atoms :	8
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 :	31.07
TPSA :	54.7 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	35.6 mg/ml ; 0.32 mol/l
Class :	Very soluble
Log S (Ali) :	-0.1
Solubility :	88.7 mg/ml ; 0.798 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	2.64 mg/ml ; 0.0238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338-P342+P311	UN#:	2811
Hazard Statements:	H301-H315-H317-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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