Dichlorobis(tri-o-tolylphosphine)palladium(II)

Introduction

CAS No. :	40691-33-6	MDL No. :	MFCD00274659
Formula :	C42H42Cl2P2Pd	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTYPIDNRISCWQY-UHFFFAOYSA-L
M.W :	786.06	Pubchem ID :	10876480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	211.8
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) :	-1.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.01
Log Po/w (WLOGP) :	10.12
Log Po/w (MLOGP) :	9.54
Log Po/w (SILICOS-IT) :	6.99
Consensus Log Po/w :	7.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-13.08
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.62
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.69
Solubility :	0.0000016 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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