Trans-4-cyano-3-fluorophenyl 4-ethylcyclohexanecarboxylate

Introduction

CAS No. :	90525-56-7	MDL No. :	MFCD11053368
Formula :	C16H18FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKPXEPFCVKWEML-UHFFFAOYSA-N
M.W :	275.32	Pubchem ID :	50999313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.15
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0152 mg/ml ; 0.0000552 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.14
Solubility :	0.002 mg/ml ; 0.00000728 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00979 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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