433337-23-6 1-Decyl-3-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide

Introduction

CAS No. :	433337-23-6	MDL No. :	MFCD12022376
Formula :	C16H27F6N3O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZYVGZWFCGPUVSH-UHFFFAOYSA-N
M.W :	503.52	Pubchem ID :	12040509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.81
Num. rotatable bonds :	13
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.94
TPSA :	93.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.9
Log Po/w (WLOGP) :	9.2
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	4.19

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.94
Solubility :	0.000578 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.64
Solubility :	0.0000114 mg/ml ; 0.0000000227 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0489 mg/ml ; 0.0000971 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.28

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P321-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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