(1-(Phenylsulfonyl)-1H-indol-3-yl)boronic acid

Introduction

CAS No. :	129271-98-3	MDL No. :	MFCD02681892
Formula :	C14H12BNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKTZLHLBQGCFQX-UHFFFAOYSA-N
M.W :	301.13	Pubchem ID :	2776217
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.83
TPSA :	87.91 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	0.91

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 :	0.126 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0743 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.05 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

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

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