Bis(tri-o-tolylphosphine)palladium(0)

Introduction

CAS No. :	69861-71-8	MDL No. :	MFCD12911908
Formula :	C42H42P2Pd	Boiling Point :	No data available
Linear Structure Formula :	((CH3C6H4)3P)2Pd	InChI Key :	CUBIJGNGGJBNOC-UHFFFAOYSA-N
M.W :	715.15	Pubchem ID :	10952654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	200.09
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) :	-2.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.4
Log Po/w (WLOGP) :	8.74
Log Po/w (MLOGP) :	9.21
Log Po/w (SILICOS-IT) :	6.99
Consensus Log Po/w :	7.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.65
Solubility :	0.0000000016 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.95
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.00000146 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.06

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

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