(4-(Cyclopropanesulfonamido)phenyl)boronic acid

Introduction

CAS No. :	1072945-68-6	MDL No. :	MFCD10699614
Formula :	C9H12BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYFOEMWOTGVANV-UHFFFAOYSA-N
M.W :	241.07	Pubchem ID :	46738840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.04
TPSA :	95.01 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	-1.68
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	6.51 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.97 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	3.24 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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