1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Introduction

CAS No. :	683229-61-0	MDL No. :	MFCD11894338
Formula :	C15H20BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCCCOWZSGBKRCG-UHFFFAOYSA-N
M.W :	257.14	Pubchem ID :	23058003
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.47
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.68
TPSA :	23.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0642 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.184 mg/ml ; 0.000716 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00917 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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

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