Ethyl 2-ethylhexanoate

Introduction

CAS No. :	2983-37-1	MDL No. :	MFCD00462678
Formula :	C10H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXAGIRHBJJLWHW-UHFFFAOYSA-N
M.W :	172.27	Pubchem ID :	102916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.47
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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.492 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0476 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.274 mg/ml ; 0.00159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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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