206551-43-1 5-Acetylthiophene-2-boronic acid

Introduction

CAS No. :	206551-43-1	MDL No. :	MFCD01075681
Formula :	C6H7BO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DCNMATSPQKWETQ-UHFFFAOYSA-N
M.W :	169.99	Pubchem ID :	4143377
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.34
TPSA :	85.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.02 mg/ml ; 0.0354 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	1.98 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	22.0 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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