4-Cyano-3-fluorophenyl 4-pentylbenzoate

Introduction

CAS No. :	86786-89-2	MDL No. :	MFCD11053363
Formula :	C19H18FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISGYBTOINXAQJG-UHFFFAOYSA-N
M.W :	311.35	Pubchem ID :	14993610
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.71
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) :	-4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.66
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	4.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00195 mg/ml ; 0.00000626 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.000129 mg/ml ; 0.000000414 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.0000342 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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