(3E,5E)-3,5-Bis(4-nitrobenzylidene)piperidin-4-one

Introduction

CAS No. :	919091-63-7	MDL No. :	MFCD28400615
Formula :	C19H15N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUYPWAMLWZVHAE-KAVGSWPWSA-N
M.W :	365.34	Pubchem ID :	5469266
Synonyms :		Chemical Name :	(3E,5E)-3,5-Bis(4-nitrobenzylidene)piperidin-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.82
TPSA :	120.74 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0413 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-5.01
Solubility :	0.00355 mg/ml ; 0.0000097 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00355 mg/ml ; 0.00000973 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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