Dichlorobis(di-tert-butylphenylphosphinE)palladium(ii)

Introduction

CAS No. :	34409-44-4	MDL No. :	MFCD09953450
Formula :	C28H46Cl2P2Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNNRAWADYXIGHE-UHFFFAOYSA-L
M.W :	621.94	Pubchem ID :	56649816
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	158.99
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) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.52
Log Po/w (WLOGP) :	10.16
Log Po/w (MLOGP) :	7.93
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	6.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.94
Solubility :	0.00000072 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.96
Solubility :	0.000000677 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00722 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.34

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

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