79917-90-1 3-Butyl-1-methyl-1H-imidazol-3-ium chloride

Introduction

CAS No. :	79917-90-1	MDL No. :	MFCD03095425
Formula :	C8H15ClN2	Boiling Point :	-
Linear Structure Formula :	C4H9NC2H2N(CH3)CHCl	InChI Key :	FHDQNOXQSTVAIC-UHFFFAOYSA-M
M.W :	174.67	Pubchem ID :	2734161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.56
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.29
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	-1.88
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.69 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	1.98 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	4.95 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P273-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H315-H319-H401	Packing Group:	Ⅲ
GHS Pictogram:

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