2-Hydrazinyl-4,5-dihydro-1H-imidazole hydrobromide

Introduction

CAS No. :	55959-84-7	MDL No. :	MFCD00012694
Formula :	C3H9BrN4	Boiling Point :	-
Linear Structure Formula :	C3H5N2NHNH2·HBr	InChI Key :	HIJRJVVSABWXKG-UHFFFAOYSA-N
M.W :	181.03	Pubchem ID :	3085099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.7
TPSA :	62.44 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	-1.39
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	-0.16
Consensus Log Po/w :	-0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	65.3 mg/ml ; 0.361 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	139.0 mg/ml ; 0.767 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	70.6 mg/ml ; 0.39 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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

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