(2-Methoxy-5-nitrophenyl)boronic acid

Introduction

CAS No. :	677746-35-9	MDL No. :	MFCD10696662
Formula :	C7H8BNO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CCKCSFVTRYBXAW-UHFFFAOYSA-N
M.W :	196.95	Pubchem ID :	45091597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.58
TPSA :	95.51 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	-2.84
Consensus Log Po/w :	-0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.21 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.21 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	31.1 mg/ml ; 0.158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	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