(trans,trans)-4-Pentyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane)

Introduction

CAS No. :	137644-54-3	MDL No. :	MFCD17019208
Formula :	C23H33F3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TXHFUCYJBLLNIG-UHFFFAOYSA-N
M.W :	366.50	Pubchem ID :	14984829
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.74
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.97
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) :	-1.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.9
Log Po/w (XLOGP3) :	9.63
Log Po/w (WLOGP) :	9.02
Log Po/w (MLOGP) :	7.5
Log Po/w (SILICOS-IT) :	7.74
Consensus Log Po/w :	7.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.95
Solubility :	0.00000407 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.54
Solubility :	0.000000105 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.6
Solubility :	0.00000916 mg/ml ; 0.000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.09

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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