Methanesulfonato(2-di-t-butylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2

Introduction

CAS No. :	1447963-75-8	MDL No. :	MFCD22666411
Formula :	C42H58NO3PPdS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKNBBVYTGIKLPA-UHFFFAOYSA-N
M.W :	794.37	Pubchem ID :	90645613
Synonyms :		Chemical Name :	Methanesulfonato(2-di-t-butylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II)

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.43
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	213.85
TPSA :	91.36 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) :	-3.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.82
Log Po/w (WLOGP) :	12.68
Log Po/w (MLOGP) :	7.64
Log Po/w (SILICOS-IT) :	10.04
Consensus Log Po/w :	8.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.22
Solubility :	0.0000000048 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.7
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.81
Solubility :	0.000000122 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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