1,1-Bis(diphenylphosphino)ferrocene

Introduction

CAS No. :	12150-46-8	MDL No. :	MFCD00001422
Formula :	C34H28FeP2	Boiling Point :	-
Linear Structure Formula :	[((P(C6H5)2C5H4)2Fe)]	InChI Key :	-
M.W :	554.38	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.06
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	160.09
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.92
Log Po/w (WLOGP) :	7.82
Log Po/w (MLOGP) :	7.56
Log Po/w (SILICOS-IT) :	7.39
Consensus Log Po/w :	6.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.22
Solubility :	0.00000335 mg/ml ; 0.000000006 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.34
Solubility :	0.00000253 mg/ml ; 0.0000000046 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.0
Solubility :	0.0000000056 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P312-P330-P363-P405-P501	UN#:	3467
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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