[1,1'-Bis(diphenylphosphino)ferrocene]dichloronickel(II)

Introduction

CAS No. :	67292-34-6	MDL No. :	MFCD00270284
Formula :	C34H28Cl2FeNiP2	Boiling Point :	-
Linear Structure Formula :	NiCl2(P(C6H5)2C5H4FeC5H4P(C6H5)2)	InChI Key :	-
M.W :	683.98	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	171.8
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) :	-3.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.52
Log Po/w (WLOGP) :	9.2
Log Po/w (MLOGP) :	7.92
Log Po/w (SILICOS-IT) :	4.98
Consensus Log Po/w :	6.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.26
Solubility :	0.0000000377 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-10.0
Solubility :	0.0000000683 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.27
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.72

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P501-P272-P260-P270-P202-P201-P264-P280-P284-P302+P352-P308+P313-P362+P364-P304+P340-P333+P313-P405	UN#:	N/A
Hazard Statements:	H372-H317-H334-H350	Packing Group:	N/A
GHS Pictogram:

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