(2E,6E)-2,6-Bis(pyridin-4-ylmethylene)cyclohexanone

Introduction

CAS No. :	871361-88-5	MDL No. :	MFCD05025493
Formula :	C18H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYVVJSKZRBZHAV-UNZYHPAISA-N
M.W :	276.33	Pubchem ID :	6018993
Synonyms :		Chemical Name :	(2E,6E)-2,6-Bis(pyridin-4-ylmethylene)cyclohexanone

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.86
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0572 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0913 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000454 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

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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