1-Methylindole-5-boronic acid

Introduction

CAS No. :	192182-55-1	MDL No. :	MFCD03412070
Formula :	C9H10BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYWDZJWBRYIJJB-UHFFFAOYSA-N
M.W :	174.99	Pubchem ID :	2759867
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.02 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	6.38 mg/ml ; 0.0364 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 :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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