(1-Methyl-1H-indol-2-yl)boronic acid

Introduction

CAS No. :	191162-40-0	MDL No. :	MFCD01114668
Formula :	C9H10BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBPBJUTWVXLSER-UHFFFAOYSA-N
M.W :	174.99	Pubchem ID :	22733820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.03
TPSA :	45.39 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.9 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	5.8 mg/ml ; 0.0331 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.24 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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