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

Introduction

CAS No. :	942070-22-6	MDL No. :	MFCD12405469
Formula :	C10H13BBr2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBVYFWMGZNOTBO-UHFFFAOYSA-N
M.W :	367.89	Pubchem ID :	53429016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	76.19
TPSA :	46.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00227 mg/ml ; 0.00000617 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.35
Solubility :	0.00166 mg/ml ; 0.0000045 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00444 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.3

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

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