1-Acryloyl-3,5-bis(4-fluoro-3-nitrobenzylidene)azepan-4-one

Introduction

CAS No. :	1431280-51-1	MDL No. :	MFCD28502165
Formula :	C23H17F2N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	469.39	Pubchem ID :	-
Synonyms :		Chemical Name :	1-Acryloyl-3,5-bis(4-fluoro-3-nitrobenzylidene)azepan-4-one

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.78
TPSA :	129.02 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00344 mg/ml ; 0.00000732 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.41
Solubility :	0.000182 mg/ml ; 0.000000388 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00172 mg/ml ; 0.00000367 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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