Allylpalladium(II) chloride

Introduction

CAS No. :	12012-95-2	MDL No. :	MFCD00044874
Formula :	C6H10Cl2Pd2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PENAXHPKEVTBLF-UHFFFAOYSA-L
M.W :	365.89	Pubchem ID :	61538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.71
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0149 mg/ml ; 0.0000408 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.74
Solubility :	0.066 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	7.07 mg/ml ; 0.0193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P332+P313-P362+P364	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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