[1,1'-Bis(diphenylphosphino)ferrocene]dichloropalladium(II)

Introduction

CAS No. :	72287-26-4	MDL No. :	MFCD00015757
Formula :	C34H28Cl2FeP2Pd	Boiling Point :	-
Linear Structure Formula :	PdCl2[(C6H5)2P(C5H4FeC5H4)P(C6H5)2]	InChI Key :	-
M.W :	731.70	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.06
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	171.8
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.52
Log Po/w (WLOGP) :	9.2
Log Po/w (MLOGP) :	7.92
Log Po/w (SILICOS-IT) :	7.39
Consensus Log Po/w :	6.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.29
Solubility :	0.0000000375 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-10.0
Solubility :	0.000000073 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.0
Solubility :	0.0000000074 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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