(1,3-Bis(2,6-diisopropylphenyl)imidazolidene) ( 3-chloropyridyl) palladium(II) dichloride

Introduction

CAS No. :	927706-57-8	MDL No. :	MFCD08457656
Formula :	C32H42Cl3N3Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLDKGTGQENJFON-UHFFFAOYSA-L
M.W :	681.48	Pubchem ID :	16218181
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	175.33
TPSA :	11.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.87
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	6.49
Log Po/w (SILICOS-IT) :	7.46
Consensus Log Po/w :	5.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.79
Solubility :	0.000000011 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.07
Solubility :	0.0000000058 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.99
Solubility :	0.0000000704 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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