Iron(II) acetate

Introduction

CAS No. :	3094-87-9	MDL No. :	MFCD00058909
Formula :	C4H6FeO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNOZJRCUHSPCDZ-UHFFFAOYSA-L
M.W :	173.93	Pubchem ID :	18344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.11
TPSA :	80.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	-2.49
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	38.6 mg/ml ; 0.222 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	27.5 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.53
Solubility :	595.0 mg/ml ; 3.42 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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