tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Introduction

CAS No. :	1072944-96-7	MDL No. :	MFCD09838985
Formula :	C19H26BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHSKHKAKSUSKKP-UHFFFAOYSA-N
M.W :	343.23	Pubchem ID :	46739113
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.62
TPSA :	49.69 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00729 mg/ml ; 0.0000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00308 mg/ml ; 0.00000899 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00411 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine