555-36-2 Iron(III) Stearate

Introduction

CAS No. :	555-36-2	MDL No. :	MFCD00050716
Formula :	C54H105FeO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHQSLVIGPHXVAK-UHFFFAOYSA-K
M.W :	906.25	Pubchem ID :	68388
Synonyms :

Physicochemical Properties

Num. heavy atoms :	61
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	48
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	265.41
TPSA :	120.39 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) :	5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-186.32
Log Po/w (XLOGP3) :	24.61
Log Po/w (WLOGP) :	14.99
Log Po/w (MLOGP) :	9.3
Log Po/w (SILICOS-IT) :	6.13
Consensus Log Po/w :	-26.26

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-17.8
Solubility :	0.0 mg/ml ; 1.6e-18 mol/l
Class :	Insoluble
Log S (Ali) :	-27.62
Solubility :	2.19e-25 mg/ml ; 2.41e-28 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000699 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.37

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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