4-(trans,trans-4-Butylcyclohexyl)phenyl 4'-propyl-[1,1'-bi(cyclohexane)]-4-carboxylate

Introduction

CAS No. :	115978-59-1	MDL No. :	MFCD11053360
Formula :	C32H50O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCOGJPXBBIRCAF-UHFFFAOYSA-N
M.W :	466.74	Pubchem ID :	14227513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.78
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.13
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.1
Log Po/w (XLOGP3) :	11.96
Log Po/w (WLOGP) :	9.47
Log Po/w (MLOGP) :	7.16
Log Po/w (SILICOS-IT) :	8.19
Consensus Log Po/w :	8.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.74
Solubility :	0.0000000851 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.51
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000204 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.16

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