Bis(tri-tert-butylphosphine)palladium

Introduction

CAS No. :	53199-31-8	MDL No. :	MFCD03094580
Formula :	C24H54P2Pd	Boiling Point :	-
Linear Structure Formula :	Pd(((CH3)3C)3P)2	InChI Key :	MXQOYLRVSVOCQT-UHFFFAOYSA-N
M.W :	511.05	Pubchem ID :	2734558
Synonyms :		Chemical Name :	Bis(tri-tert-butylphosphine)palladium

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.78
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 :	Yes
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.78
Log Po/w (WLOGP) :	9.73
Log Po/w (MLOGP) :	7.33
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	5.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000285 mg/ml ; 0.000000557 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.12
Solubility :	0.000388 mg/ml ; 0.000000759 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.121 mg/ml ; 0.000236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.48

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine