Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate

Introduction

CAS No. :	709648-80-6	MDL No. :	MFCD13689007
Formula :	C12H17BO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEUIVNYKDSXHRP-UHFFFAOYSA-N
M.W :	268.14	Pubchem ID :	52911233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.07
TPSA :	73.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.147 mg/ml ; 0.000548 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0288 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.122 mg/ml ; 0.000454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

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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