4-Cyano-3-fluorophenyl 4-heptylbenzoate

Introduction

CAS No. :	86776-54-7	MDL No. :	MFCD17019212
Formula :	C21H22FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJTUQNRKEMWBHS-UHFFFAOYSA-N
M.W :	339.40	Pubchem ID :	14993611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.32
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.18
Log Po/w (XLOGP3) :	6.66
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	6.18
Consensus Log Po/w :	5.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.9
Solubility :	0.000426 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.51
Solubility :	0.0000104 mg/ml ; 0.0000000306 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.75
Solubility :	0.00000601 mg/ml ; 0.0000000177 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

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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