Chloro(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(

Introduction

CAS No. :	1375325-64-6	MDL No. :	MFCD20264897
Formula :	C38H45ClNO2PPd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HODHLQXRQOHAAZ-UHFFFAOYSA-M
M.W :	720.62	Pubchem ID :	71309966
Synonyms :		Chemical Name :	Chloro(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II)

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.37
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	189.93
TPSA :	44.08 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-2.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.85
Log Po/w (WLOGP) :	10.29
Log Po/w (MLOGP) :	6.64
Log Po/w (SILICOS-IT) :	8.04
Consensus Log Po/w :	7.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.08
Solubility :	0.000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.74
Solubility :	0.0000000013 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.75
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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