Ethyl 3-hydroxyhexanoate

Introduction

CAS No. :	2305-25-1	MDL No. :	MFCD00036604
Formula :	C8H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYRIITRHDCNUHV-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	61293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.02
TPSA :	46.53 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	12.8 mg/ml ; 0.0797 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	3.86 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	6.02 mg/ml ; 0.0376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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