[1,3-Bis(2,6-Diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(II) dichloride

Introduction

CAS No. :	905459-27-0	MDL No. :	MFCD08457656
Formula :	C32H40Cl3N3Pd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	679.46	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	174.86
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) :	-2.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.15
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	6.31
Log Po/w (SILICOS-IT) :	7.56
Consensus Log Po/w :	5.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.05
Solubility :	0.000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.36
Solubility :	0.000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.21
Solubility :	0.000000042 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P362+P364-P501	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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