trans-Di-μ-acetatobis[2-[bis(2-methylphenyl)phosphino]benzyl]dipalladium

Introduction

CAS No. :	172418-32-5	MDL No. :	MFCD01075746
Formula :	C46H46O4P2Pd2	Boiling Point :	No data available
Linear Structure Formula :	[Pd(CH3COO)(CH2C6H4P(C6H4CH3)2)]2	InChI Key :	-
M.W :	937.64	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	54
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	221.09
TPSA :	95.46 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) :	-4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.17
Log Po/w (WLOGP) :	8.25
Log Po/w (MLOGP) :	7.24
Log Po/w (SILICOS-IT) :	6.81
Consensus Log Po/w :	6.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-12.92
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.15
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-18.11
Solubility :	7.3e-16 mg/ml ; 7.78e-19 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	8.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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