Dibenzo[b,d]thiophen-2-ylboronic acid

Introduction

CAS No. :	668983-97-9	MDL No. :	MFCD01318982
Formula :	C12H9BO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSLSCVHILGCSTE-UHFFFAOYSA-N
M.W :	228.08	Pubchem ID :	2794660
Synonyms :

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 :	2.31

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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