Bis[1,2-bis(diphenylphosphino)ethane]palladium(0)

Introduction

CAS No. :	31277-98-2	MDL No. :	MFCD00009880
Formula :	C52H48P4Pd	Boiling Point :	-
Linear Structure Formula :	Pd(P(C6H5)2C2H4P(C6H5)2)2	InChI Key :	FAFGMAGIYHHRKN-UHFFFAOYSA-N
M.W :	903.25	Pubchem ID :	2724231
Synonyms :

Physicochemical Properties

Num. heavy atoms :	57
Num. arom. heavy atoms :	48
Fraction Csp3 :	0.08
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	255.52
TPSA :	54.36 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) :	-3.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.75
Log Po/w (WLOGP) :	10.5
Log Po/w (MLOGP) :	10.04
Log Po/w (SILICOS-IT) :	10.22
Consensus Log Po/w :	8.5

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-12.94
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.89
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-21.18
Solubility :	5.95e-19 mg/ml ; 6.59e-22 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	8.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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