(9,9-Diphenyl-9H-fluoren-2-yl)boronic acid

Introduction

CAS No. :	400607-31-0	MDL No. :	MFCD22581299
Formula :	C25H19BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPFALCJMNUHBHP-UHFFFAOYSA-N
M.W :	362.23	Pubchem ID :	59343999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.57
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.03
Solubility :	0.000337 mg/ml ; 0.000000931 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.18
Solubility :	0.000239 mg/ml ; 0.000000659 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.05
Solubility :	0.000000322 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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