6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indoline

Introduction

CAS No. :	2304634-69-1	MDL No. :	MFCD16995802
Formula :	C14H20BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCQAFJWIZVXINA-UHFFFAOYSA-N
M.W :	245.13	Pubchem ID :	72220841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.01
TPSA :	30.49 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.101 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.144 mg/ml ; 0.000586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00609 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	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