(2-((3,5-Difluorophenoxy)methyl)phenyl)boronic acid

Introduction

CAS No. :	1218790-92-1	MDL No. :	MFCD11656035
Formula :	C13H11BF2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHJHWQLXFNFSHA-UHFFFAOYSA-N
M.W :	264.03	Pubchem ID :	46739756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.16
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.149 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.175 mg/ml ; 0.000663 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00814 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

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