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

Introduction

CAS No. :	51-74-1	MDL No. :	MFCD00064316
Formula :	C5H15N3O8P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZHIBQGJKHVBLJJ-UHFFFAOYSA-N
M.W :	307.14	Pubchem ID :	65513
Synonyms :	Histamine phosphate	Chemical Name :	2-(1H-Imidazol-4-yl)ethan-1-amine bis(phosphate)

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	10.0
Num. H-bond donors :	8.0
Molar Refractivity :	59.59
TPSA :	229.84 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-13.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.87
Log Po/w (XLOGP3) :	-7.04
Log Po/w (WLOGP) :	-1.95
Log Po/w (MLOGP) :	-4.26
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	-2.85

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	2.62
Solubility :	127000.0 mg/ml ; 414.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.93
Solubility :	260000.0 mg/ml ; 846.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	7.3 mg/ml ; 0.0238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3259
Hazard Statements:	H302-H315-H317-H318-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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