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

Introduction

CAS No. :	92118-83-7	MDL No. :	MFCD11053366
Formula :	C24H26FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVKDTXQRPCOZPE-UHFFFAOYSA-N
M.W :	379.47	Pubchem ID :	13643747
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	108.63
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.45
Log Po/w (XLOGP3) :	7.56
Log Po/w (WLOGP) :	6.8
Log Po/w (MLOGP) :	5.02
Log Po/w (SILICOS-IT) :	6.33
Consensus Log Po/w :	6.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.81
Solubility :	0.0000587 mg/ml ; 0.000000155 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.45
Solubility :	0.00000135 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.71
Solubility :	0.00000731 mg/ml ; 0.0000000193 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

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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