98892-75-2 1-Butyl-2,3-dimethyl-3-imidazolium chloride

Introduction

CAS No. :	98892-75-2	MDL No. :	MFCD03093291
Formula :	C9H17ClN2	Boiling Point :	-
Linear Structure Formula :	C4H9NC2H2N(CH3)C(CH3)Cl	InChI Key :	HHHYPTORQNESCU-UHFFFAOYSA-M
M.W :	188.70	Pubchem ID :	2734167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.53
TPSA :	8.81 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.92
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	-1.57
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.364 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.821 mg/ml ; 0.00435 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.13 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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