Dichloro[9,9-dimethyl-4,5-bis(diphenylphosphino)xanthene]palladium(II)

Introduction

CAS No. :	205319-10-4	MDL No. :	MFCD14155707
Formula :	C39H32Cl2OP2Pd	Boiling Point :	No data available
Linear Structure Formula :	PdCl2[(C6H5)2PC15H12OP(C6H5)2]	InChI Key :	HEYONDYPXIUDCK-UHFFFAOYSA-L
M.W :	755.94	Pubchem ID :	60153068
Synonyms :		Chemical Name :	Dichloro[9,9-dimethyl-4,5-bis(diphenylphosphino)xanthene]palladium(II)

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	194.58
TPSA :	28.85 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) :	-2.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.3
Log Po/w (WLOGP) :	9.01
Log Po/w (MLOGP) :	8.12
Log Po/w (SILICOS-IT) :	9.14
Consensus Log Po/w :	7.51

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.97
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.88
Solubility :	0.000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-17.05
Solubility :	0.0 mg/ml ; 8.81e-18 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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