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

Introduction

CAS No. :	1219741-53-3	MDL No. :	MFCD18383812
Formula :	C16H22BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFMLPMRSWUYZRW-UHFFFAOYSA-N
M.W :	271.16	Pubchem ID :	59267483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.48
TPSA :	23.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0435 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0948 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00384 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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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