Bis(triphenylphosphine)palladium(II) acetate

Introduction

CAS No. :	14588-08-0	MDL No. :	MFCD00010013
Formula :	C40H36O4P2Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	749.08	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.05
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	194.21
TPSA :	79.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.42
Log Po/w (WLOGP) :	6.92
Log Po/w (MLOGP) :	6.64
Log Po/w (SILICOS-IT) :	6.77
Consensus Log Po/w :	5.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.19
Solubility :	0.000000048 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-11.0
Solubility :	0.0000000075 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.22
Solubility :	0.0 mg/ml ; 6.01e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.54

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

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