Ferrocene

Introduction

CAS No. :	102-54-5	MDL No. :	MFCD00001427
Formula :	Fe(C5H5)2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTWOOEGAPBSYNW-UHFFFAOYSA-N
M.W :	186.03	Pubchem ID :	7611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.12
TPSA :	0.0 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) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.67
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.12
Solubility :	233.0 mg/ml ; 1.32 mol/l
Class :	Highly soluble
Log S (Ali) :	2.18
Solubility :	26700.0 mg/ml ; 152.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.02 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P260-P280-P301+P312+P330-P370+P378	UN#:	1325
Hazard Statements:	H228-H302+H332-H361-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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