(4-([1,1'-Biphenyl]-4-yl(phenyl)amino)phenyl)boronic acid

Introduction

CAS No. :	1084334-86-0	MDL No. :	MFCD28144504
Formula :	C24H20BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUOYDHJVGOATFJ-UHFFFAOYSA-N
M.W :	365.23	Pubchem ID :	57746617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.39
TPSA :	43.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000371 mg/ml ; 0.00000102 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.37
Solubility :	0.000155 mg/ml ; 0.000000423 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000274 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

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