4-Ethyl-2,6-bis(pyridin-3-ylmethylene)cyclohexanone

Introduction

CAS No. :	1162656-22-5	MDL No. :	MFCD01209975
Formula :	C20H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMBSCBVEHMETSA-GDAWTGGTSA-N
M.W :	304.39	Pubchem ID :	2175947
Synonyms :		Chemical Name :	4-Ethyl-2,6-bis(pyridin-3-ylmethylene)cyclohexanone

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.47
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	4.76
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.0168 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0149 mg/ml ; 0.0000488 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000141 mg/ml ; 0.000000463 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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