N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Introduction

CAS No. :	171364-78-6	MDL No. :	MFCD05663854
Formula :	C14H22BNO2	Boiling Point :	No data available
Linear Structure Formula :	((N(CH3)2)C6H4)B(OC(CH3)2)2	InChI Key :	DGMLJJIUOFKPKB-UHFFFAOYSA-N
M.W :	247.14	Pubchem ID :	2758659
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.12
TPSA :	21.7 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 :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0993 mg/ml ; 0.000402 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.175 mg/ml ; 0.000706 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0191 mg/ml ; 0.0000771 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
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