(9,9-Dihexyl-9H-fluorene-2,7-diyl)diboronic acid

Introduction

CAS No. :	203927-98-4	MDL No. :	MFCD03427279
Formula :	C25H36B2O4	Boiling Point :	-
Linear Structure Formula :	C13H6(C6H13)2(B(OH)2)2	InChI Key :	QFWOJNOZWMHNTK-UHFFFAOYSA-N
M.W :	422.17	Pubchem ID :	4524285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	132.11
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.65
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000715 mg/ml ; 0.000000169 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.19
Solubility :	0.000000273 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.68
Solubility :	0.0000088 mg/ml ; 0.0000000208 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.02

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