4-(Isopropylsulphonyl)benzeneboronic acid

Introduction

CAS No. :	850567-98-5	MDL No. :	MFCD06659866
Formula :	C9H13BO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IGJLXIUSOMMUIV-UHFFFAOYSA-N
M.W :	228.07	Pubchem ID :	44119327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.98
TPSA :	82.98 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	-0.91
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.91 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.49 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	2.06 mg/ml ; 0.00904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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