2-(2-Methyl-1H-imidazol-1-yl)ethanamine dihydrochloride

Introduction

CAS No. :	858513-10-7	MDL No. :	MFCD06801038
Formula :	C6H13Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HONFWFKQFLFWPA-UHFFFAOYSA-N
M.W :	198.09	Pubchem ID :	45074979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.9
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.44 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.98 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	12.4 mg/ml ; 0.0624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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