3-Acetamidophenylboronic acid

Introduction

CAS No. :	78887-39-5	MDL No. :	MFCD00236013
Formula :	C8H10BNO3	Boiling Point :	-
Linear Structure Formula :	B(OH)2C6H4NHCOCH3	InChI Key :	IBTSWKLSEOGJGJ-UHFFFAOYSA-N
M.W :	178.98	Pubchem ID :	157274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.58
TPSA :	69.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-0.2
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	14.4 mg/ml ; 0.0807 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	17.4 mg/ml ; 0.0973 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	3.79 mg/ml ; 0.0212 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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