Ethyl 3-oxododecanoate

Introduction

CAS No. :	67342-99-8	MDL No. :	MFCD20127688
Formula :	C14H26O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUIDAPPCHUNALD-UHFFFAOYSA-N
M.W :	242.35	Pubchem ID :	3017756
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	12
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.9
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.114 mg/ml ; 0.000469 mol/l
Class :	Soluble
Log S (Ali) :	-5.04
Solubility :	0.00222 mg/ml ; 0.00000916 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0109 mg/ml ; 0.000045 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.48

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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