-2,6-Dibenzylidenecyclohexanone

Introduction

CAS No. :	897-78-9	MDL No. :	MFCD00019516
Formula :	C20H18O	Boiling Point :	-
Linear Structure Formula :	(C6H5CH)2C6H6O	InChI Key :	-
M.W :	274.36	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.27
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	5.06
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	4.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00262 mg/ml ; 0.00000956 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.0019 mg/ml ; 0.00000691 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.53
Solubility :	0.0000812 mg/ml ; 0.000000296 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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