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

Introduction

CAS No. :	1001162-89-5	MDL No. :	MFCD22123264
Formula :	C10H10BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYSPSIQMPUCCRP-UHFFFAOYSA-N
M.W :	219.00	Pubchem ID :	71464234
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 :	2.0
Molar Refractivity :	59.51
TPSA :	71.69 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	-1.27
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.41 mg/ml ; 0.00644 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.02 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	8.08 mg/ml ; 0.0369 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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