4-Cyano-3-fluorophenyl 4-propylbenzoate

Introduction

CAS No. :	86776-51-4	MDL No. :	MFCD06797522
Formula :	C17H14FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDPCRVRASQOZBX-UHFFFAOYSA-N
M.W :	283.30	Pubchem ID :	590093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.1
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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00859 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00155 mg/ml ; 0.00000547 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000195 mg/ml ; 0.000000689 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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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