4-Cyano-3-fluorophenyl 4-(trans-4-ethylcyclohexyl)benzoate

Introduction

CAS No. :	92118-81-5	MDL No. :	MFCD11053364
Formula :	C22H22FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXUZUGKUGSWLJI-UHFFFAOYSA-N
M.W :	351.41	Pubchem ID :	13643746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.02
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	6.48
Log Po/w (WLOGP) :	6.02
Log Po/w (MLOGP) :	4.6
Log Po/w (SILICOS-IT) :	5.54
Consensus Log Po/w :	5.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.11
Solubility :	0.000271 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.33
Solubility :	0.0000165 mg/ml ; 0.0000000471 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000417 mg/ml ; 0.000000119 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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