Bis(triphenylphosphine)palladium(II) dichloride

Introduction

CAS No. :	13965-03-2	MDL No. :	MFCD00009593
Formula :	C36H30Cl2P2Pd	Boiling Point :	-
Linear Structure Formula :	(Pd(P(C6H5)3)2Cl2)	InChI Key :	-
M.W :	701.90	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	182.0
TPSA :	27.18 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) :	-2.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.82
Log Po/w (WLOGP) :	8.27
Log Po/w (MLOGP) :	8.53
Log Po/w (SILICOS-IT) :	7.99
Consensus Log Po/w :	7.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.13
Solubility :	0.0000000052 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.35
Solubility :	0.0000000031 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.37
Solubility :	0.0 mg/ml ; 4.25e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P273-P280-P302+P352-P333+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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