Bis(3,5,3',5'-dimethoxydibenzylideneacetone)palladium(0)

Introduction

CAS No. :	811862-77-8	MDL No. :	MFCD07369799
Formula :	C42H44O10Pd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	815.21	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	53
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	16
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	203.85
TPSA :	107.98 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.0
Log Po/w (WLOGP) :	7.6
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	4.64

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-9.21
Solubility :	0.000000499 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.12
Solubility :	0.0000000618 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.00251 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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