4,4,5,5-Tetramethyl-2-(2-thienyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	193978-23-3	MDL No. :	MFCD05663878
Formula :	C10H15BO2S	Boiling Point :	No data available
Linear Structure Formula :	C4H3SBO2C2(CH3)4	InChI Key :	FFZHICFAHSDFKZ-UHFFFAOYSA-N
M.W :	210.10	Pubchem ID :	10703628
Synonyms :		Chemical Name :	4,4,5,5-Tetramethyl-2-(2-thienyl)-1,3,2-dioxaborolane

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.8
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.214 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.118 mg/ml ; 0.000561 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.112 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine