137019-95-5 3,4,5-Trifluoro-4'-(trans-4-pentylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	137019-95-5	MDL No. :	MFCD09839002
Formula :	C23H27F3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRYCYWMMSZSXBK-UHFFFAOYSA-N
M.W :	360.46	Pubchem ID :	15702087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.67
TPSA :	0.0 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) :	-2.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.6
Log Po/w (XLOGP3) :	8.8
Log Po/w (WLOGP) :	8.89
Log Po/w (MLOGP) :	7.24
Log Po/w (SILICOS-IT) :	8.05
Consensus Log Po/w :	7.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.56
Solubility :	0.00000983 mg/ml ; 0.0000000273 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.68
Solubility :	0.000000748 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.92
Solubility :	0.000000436 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

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