2,2'-(((9H-Fluorene-9,9-diyl)bis(4,1-phenylene))bis(oxy))diethanol

Introduction

CAS No. :	117344-32-8	MDL No. :	MFCD00216628
Formula :	C29H26O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQXNYVAALXGLQT-UHFFFAOYSA-N
M.W :	438.51	Pubchem ID :	3764404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.67
TPSA :	58.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	6.27
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.87
Solubility :	0.000591 mg/ml ; 0.00000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.23
Solubility :	0.000261 mg/ml ; 0.000000594 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.04
Solubility :	0.0000000395 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	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