Ethyl nonanoate

Introduction

CAS No. :	123-29-5	MDL No. :	MFCD00009570
Formula :	C11H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYEVBITUADOIGY-UHFFFAOYSA-N
M.W :	186.29	Pubchem ID :	31251
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.28
TPSA :	26.3 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) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.196 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-4.35
Solubility :	0.00837 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0487 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.03

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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