1,1'-Bis(di-tert-butylphosphino)ferrocene-palladium dichloride

Introduction

CAS No. :	95408-45-0	MDL No. :	MFCD08064219
Formula :	C26H44Cl2FeP2Pd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	651.75	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	148.78
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 :	Yes
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.22
Log Po/w (WLOGP) :	11.09
Log Po/w (MLOGP) :	7.31
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	6.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.17
Solubility :	0.00000445 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.61
Solubility :	0.0000158 mg/ml ; 0.0000000243 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.0000365 mg/ml ; 0.000000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.83

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

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