2-Chloro-1,3-dimethylimidazolinium chloride

Introduction

CAS No. :	37091-73-9	MDL No. :	MFCD09039290
Formula :	C5H10Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AEBBXVHGVADBHA-UHFFFAOYSA-M
M.W :	169.05	Pubchem ID :	10176306
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.56
TPSA :	6.25 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.85
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	-3.59
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.95 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	20.9 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	6.14 mg/ml ; 0.0363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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

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