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

Introduction

CAS No. :	870717-93-4	MDL No. :	MFCD08276778
Formula :	C20H22BNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OMZLHWZHHPAZPW-UHFFFAOYSA-N
M.W :	383.27	Pubchem ID :	16217945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.48
TPSA :	65.91 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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00313 mg/ml ; 0.00000817 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.31
Solubility :	0.00186 mg/ml ; 0.00000485 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.43
Solubility :	0.000141 mg/ml ; 0.000000367 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.64

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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