4,4,5,5-Tetramethyl-2-(3-((2,2,2-trifluoroethyl)thio)phenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	1026797-07-8	MDL No. :	MFCD11520054
Formula :	C14H18BF3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSZBRQNNLBTYTB-UHFFFAOYSA-N
M.W :	318.16	Pubchem ID :	53484630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.64
TPSA :	43.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.53
Log Po/w (WLOGP) :	4.9
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00774 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00215 mg/ml ; 0.00000675 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00133 mg/ml ; 0.00000419 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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