Bis(tricyclohexylphosphine)nickel(II) chloride

Introduction

CAS No. :	19999-87-2	MDL No. :	MFCD11973802
Formula :	C36H66Cl2NiP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOCBOYPGZVFUCQ-UHFFFAOYSA-L
M.W :	690.46	Pubchem ID :	11039739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	41
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 :	192.26
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) :	-1.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	12.33
Log Po/w (WLOGP) :	14.31
Log Po/w (MLOGP) :	9.6
Log Po/w (SILICOS-IT) :	5.8
Consensus Log Po/w :	8.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.49
Solubility :	0.0000000022 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.92
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0348 mg/ml ; 0.0000505 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317-H351-H361	Packing Group:	N/A
GHS Pictogram:

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