(2-(Methoxycarbonyl)-1H-indol-5-yl)boronic acid

Introduction

CAS No. :	284660-86-2	MDL No. :	MFCD09751354
Formula :	C10H10BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCQSNIWHVJIPJQ-UHFFFAOYSA-N
M.W :	219.00	Pubchem ID :	21014347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.4
TPSA :	82.55 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.61 mg/ml ; 0.00734 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.746 mg/ml ; 0.00341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.21 mg/ml ; 0.00552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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