1,2-Bis(diphenylphosphino)ethane nickel(II) chloride

Introduction

CAS No. :	14647-23-5	MDL No. :	MFCD00013313
Formula :	C26H24Cl2NiP2	Boiling Point :	-
Linear Structure Formula :	[Ni((C6H5)2PC2H4P(C6H5)2)Cl2]	InChI Key :	-
M.W :	528.02	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.46
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) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.48
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	7.09
Log Po/w (SILICOS-IT) :	8.15
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.94
Solubility :	0.0000061 mg/ml ; 0.0000000116 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.88
Solubility :	0.0000069 mg/ml ; 0.0000000131 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.9
Solubility :	0.0000000066 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335-H351-H361	Packing Group:	N/A
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