88284-48-4 2-(Trimethylsilyl)phenyl trifluoromethanesulfonate

Introduction

CAS No. :	88284-48-4	MDL No. :	MFCD00799598
Formula :	C10H13F3O3SSi	Boiling Point :	-
Linear Structure Formula :	C6H4(Si(CH3)3)SO3CF3	InChI Key :	XBHPFCIWRHJDCP-UHFFFAOYSA-N
M.W :	298.35	Pubchem ID :	3384007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.07
TPSA :	51.75 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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00969 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00158 mg/ml ; 0.00000529 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0186 mg/ml ; 0.0000624 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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