4-Cyano-3,5-difluorophenyl 4-pentylbenzoate

Introduction

CAS No. :	123843-69-6	MDL No. :	MFCD11053375
Formula :	C19H17F2NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZSDURCFSQJERPJ-UHFFFAOYSA-N
M.W :	329.34	Pubchem ID :	21138476
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.67
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	5.67
Log Po/w (WLOGP) :	5.63
Log Po/w (MLOGP) :	4.71
Log Po/w (SILICOS-IT) :	5.81
Consensus Log Po/w :	5.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00143 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.49
Solubility :	0.000107 mg/ml ; 0.000000326 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.0000195 mg/ml ; 0.0000000592 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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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