(5-(Methoxycarbonyl)-1-tosyl-1H-pyrrol-3-yl)boronic acid

Introduction

CAS No. :	916177-00-9	MDL No. :	MFCD18427599
Formula :	C13H14BNO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCUJDNBFRQOHOY-UHFFFAOYSA-N
M.W :	323.13	Pubchem ID :	58897027
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.57
TPSA :	114.21 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.596 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.144 mg/ml ; 0.000446 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.896 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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

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