1-Methyl-4,5-dihydro-1H-imidazol-2-amine hydrobromide

Introduction

CAS No. :	34122-57-1	MDL No. :	MFCD00154776
Formula :	C4H10BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHWCDQADKQTWOZ-UHFFFAOYSA-N
M.W :	180.05	Pubchem ID :	13492717
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.8
TPSA :	41.62 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	-0.56
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	26.6 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	109.0 mg/ml ; 0.606 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	169.0 mg/ml ; 0.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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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