2-(tert-Butyldimethylsilyl)-N,N-dimethyl-1H-imidazole-1-sulfonamide

Introduction

CAS No. :	129378-52-5	MDL No. :	MFCD12963638
Formula :	C11H23N3O2SSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZBRCDMGXKRTCN-UHFFFAOYSA-N
M.W :	289.47	Pubchem ID :	6420209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.73
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.56
TPSA :	63.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.172 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0719 mg/ml ; 0.000248 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.856 mg/ml ; 0.00296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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