2-Bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazole-4-carbonitrile

Introduction

CAS No. :	854044-51-2	MDL No. :	MFCD12964153
Formula :	C10H16BrN3OSi	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDLFZSWZSHTGJY-UHFFFAOYSA-N
M.W :	302.24	Pubchem ID :	57920578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.89
TPSA :	50.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0738 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0373 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0838 mg/ml ; 0.000277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

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

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