rel-(1S,4R)-4-Propyl-4'-(4-(trifluoromethoxy)phenyl)-1,1'-bi(cyclohexane)

Introduction

CAS No. :	133937-72-1	MDL No. :	MFCD20488041
Formula :	C22H31F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJQMFUYBFQQAKA-UHFFFAOYSA-N
M.W :	368.48	Pubchem ID :	604781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.73
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.16
TPSA :	9.23 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) :	-1.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.74
Log Po/w (XLOGP3) :	9.43
Log Po/w (WLOGP) :	8.73
Log Po/w (MLOGP) :	5.68
Log Po/w (SILICOS-IT) :	6.29
Consensus Log Po/w :	6.97

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.84
Solubility :	0.00000532 mg/ml ; 0.0000000144 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.53
Solubility :	0.000000109 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.0000969 mg/ml ; 0.000000263 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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