2,2'-((Cyclohexane-1,1-diylbis(4,1-phenylene))bis(oxy))bis(2-methylbutanoic acid)

Introduction

CAS No. :	30299-08-2	MDL No. :
Formula :	C28H36O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMOVQUBVGICXQN-UHFFFAOYSA-N
M.W :	468.58	Pubchem ID :	2787
Synonyms :	S-8527	Chemical Name :	2,2'-((Cyclohexane-1,1-diylbis(4,1-phenylene))bis(oxy))bis(2-methylbutanoic acid)

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.76
TPSA :	93.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	7.49
Log Po/w (WLOGP) :	6.2
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	5.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.07
Solubility :	0.0000403 mg/ml ; 0.0000000861 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.28
Solubility :	0.000000247 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000364 mg/ml ; 0.0000000776 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.11

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