3-Methoxy-4-methoxycarbonylphenylboronic acid

Introduction

CAS No. :	603122-41-4	MDL No. :	MFCD07366483
Formula :	C9H11BO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YCXPWNGIPLGCOJ-UHFFFAOYSA-N
M.W :	209.99	Pubchem ID :	17750256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.04
TPSA :	75.99 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.48 mg/ml ; 0.0261 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	3.17 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	6.66 mg/ml ; 0.0317 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
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