Benzo[d]thiazol-6-ylboronic acid

Introduction

CAS No. :	499769-91-4	MDL No. :	MFCD05664651
Formula :	C7H6BNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HGXFPSLIIZOVMB-UHFFFAOYSA-N
M.W :	179.00	Pubchem ID :	4683196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.45
TPSA :	81.59 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.02 mg/ml ; 0.00569 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.457 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.48 mg/ml ; 0.0138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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