2-(2-Nitro-1H-imidazol-1-yl)ethanamine hydrochloride

Introduction

CAS No. :	116989-51-6	MDL No. :	N/A
Formula :	C5H9ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNLRFFXZTJXMPL-UHFFFAOYSA-N
M.W :	192.60	Pubchem ID :	14153797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.79
TPSA :	89.66 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	-2.26
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	12.5 mg/ml ; 0.0648 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	6.0 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	114.0 mg/ml ; 0.592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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