Tris(dibenzylideneacetone)dipalladium-chloroform

Introduction

CAS No. :	52522-40-4	MDL No. :	MFCD00075479
Formula :	C52H43Cl3O3Pd2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNAMMBFJMYMQTO-FNEBRGMMSA-N
M.W :	1035.10	Pubchem ID :	11029508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	60
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.02
Num. rotatable bonds :	12
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	249.19
TPSA :	51.21 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) :	-2.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.61
Log Po/w (WLOGP) :	13.28
Log Po/w (MLOGP) :	7.83
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	8.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-15.11
Solubility :	0.0 mg/ml ; 7.69e-16 mol/l
Class :	Insoluble
Log S (Ali) :	-15.79
Solubility :	0.0 mg/ml ; 1.63e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00925 mg/ml ; 0.00000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P302+P352-P305+P351+P338-P308+P313-P330-P332+P313-P362-P403-P501	UN#:	N/A
Hazard Statements:	H302-H315-H351	Packing Group:	N/A
GHS Pictogram:

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