Bis(dibenzylideneacetone)palladium

Introduction

CAS No. :	32005-36-0	MDL No. :	MFCD00051942
Formula :	C34H28O2Pd	Boiling Point :	-
Linear Structure Formula :	Pd·2C6H5CHCHC(O)CHCHC6H5	InChI Key :	-
M.W :	575.00	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	151.92
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.23
Log Po/w (WLOGP) :	7.53
Log Po/w (MLOGP) :	5.82
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	5.22

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.54
Solubility :	0.00000165 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.81
Solubility :	0.000000894 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00514 mg/ml ; 0.00000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P280-P302+P352-P333+P313-P363-P403-P501	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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