Phenoxathiin-4-ylboronic acid

Introduction

CAS No. :	100124-07-0	MDL No. :	MFCD01605731
Formula :	C12H9BO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IIENVBUXFRSCLM-UHFFFAOYSA-N
M.W :	244.07	Pubchem ID :	2734376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.91
TPSA :	74.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.101 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0465 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0539 mg/ml ; 0.000221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P352-P280-P305+P351+P338	UN#:
Hazard Statements:	H319-H315-H335	Packing Group:
GHS Pictogram:

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