4-Dibenzothiopheneboronic acid

Introduction

CAS No. :	108847-20-7	MDL No. :	MFCD01318182
Formula :	C12H9BO2S	Boiling Point :	-
Linear Structure Formula :	C6H4SC6H3B(OH)2	InChI Key :	GOXNHPQCCUVWRO-UHFFFAOYSA-N
M.W :	228.07	Pubchem ID :	2734329
Synonyms :		Chemical Name :	4-Dibenzothiopheneboronic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.16
TPSA :	68.7 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0368 mg/ml ; 0.000161 mol/l
Class :	Soluble
Log S (Ali) :	-4.29
Solubility :	0.0116 mg/ml ; 0.0000508 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0277 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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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