Ethyl 2-acetylhexanoate

Introduction

CAS No. :	1540-29-0	MDL No. :	MFCD00026888
Formula :	C10H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTOQBHVLCJERBS-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	95466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.67
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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.81 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.234 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.836 mg/ml ; 0.00449 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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