2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	917985-54-7	MDL No. :	MFCD10567052
Formula :	C16H27BO2S	Boiling Point :	-
Linear Structure Formula :	(CH3)4C2O2B(C6H13)C4H2S	InChI Key :	FWZQTJFOKCBQGX-UHFFFAOYSA-N
M.W :	294.26	Pubchem ID :	46739072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.8
TPSA :	46.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.44
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	4.84
Consensus Log Po/w :	3.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00387 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.18
Solubility :	0.000196 mg/ml ; 0.000000665 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.67
Solubility :	0.000632 mg/ml ; 0.00000215 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

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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