Ethynylferrocene

Introduction

CAS No. :	1271-47-2	MDL No. :	MFCD03701501
Formula :	C12H10Fe	Boiling Point :	No data available
Linear Structure Formula :	HCCC5H4Fe(C5H5)	InChI Key :	-
M.W :	210.05	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.84
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	2.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.305 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.578 mg/ml ; 0.00275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	31.5 mg/ml ; 0.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.59

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

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