(Trans,trans)-4-fluorophenyl 4'-pentyl-[1,1'-bi(cyclohexane)]-4-carboxylate

Introduction

CAS No. :	88878-50-6	MDL No. :	MFCD11053423
Formula :	C24H35FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVCPJOLFAYLVER-UHFFFAOYSA-N
M.W :	374.53	Pubchem ID :	557929
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.58
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.93
Log Po/w (XLOGP3) :	8.73
Log Po/w (WLOGP) :	7.34
Log Po/w (MLOGP) :	5.96
Log Po/w (SILICOS-IT) :	6.37
Consensus Log Po/w :	6.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.3
Solubility :	0.0000188 mg/ml ; 0.0000000503 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.16
Solubility :	0.000000258 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.73
Solubility :	0.0000704 mg/ml ; 0.000000188 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.21

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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