1,1'-Bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex

Introduction

CAS No. :	95464-05-4	MDL No. :	MFCD00792899
Formula :	C35H30Cl4FeP2Pd	Boiling Point :	-
Linear Structure Formula :	[PdCl2((P(C6H5)2C5H4)2Fe)]·CH2Cl2	InChI Key :	-
M.W :	816.64	Pubchem ID :	-
Synonyms :		Chemical Name :	1,1'-Bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	188.31
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.02
Log Po/w (WLOGP) :	10.62
Log Po/w (MLOGP) :	8.44
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	7.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.99
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.56
Solubility :	0.0000000023 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.36
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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