3-Butyl-1-methyl-1H-imidazol-3-ium hydrogensulfate

Introduction

CAS No. :	262297-13-2	MDL No. :	MFCD06798197
Formula :	C8H16N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KXCVJPJCRAEILX-UHFFFAOYSA-M
M.W :	236.29	Pubchem ID :	11424880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.08
TPSA :	94.62 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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.82
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	11.3 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	7.71 mg/ml ; 0.0326 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	6.69 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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