3,4,5-Trifluoro-4'-(trans-4-propylcyclohexyl)-1,1'-biphenyl

Introduction

CAS No. :	132123-39-8	MDL No. :	MFCD09839001
Formula :	C21H23F3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRKRBRVTKIRLHH-UHFFFAOYSA-N
M.W :	332.40	Pubchem ID :	15014921
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.06
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.15
Log Po/w (XLOGP3) :	7.72
Log Po/w (WLOGP) :	8.11
Log Po/w (MLOGP) :	6.82
Log Po/w (SILICOS-IT) :	7.27
Consensus Log Po/w :	6.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.87
Solubility :	0.0000448 mg/ml ; 0.000000135 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.56
Solubility :	0.00000911 mg/ml ; 0.0000000274 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.13
Solubility :	0.00000249 mg/ml ; 0.0000000075 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

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:

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