4-Cyano-3-fluorophenyl 4-ethylbenzoate

Introduction

CAS No. :	86776-50-3	MDL No. :	MFCD00689047
Formula :	C16H12FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CDXMJQJMSJCJLU-UHFFFAOYSA-N
M.W :	269.27	Pubchem ID :	13643744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.29
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0179 mg/ml ; 0.0000664 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00535 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000466 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine