Methyl 3-oxoheptanoate

Introduction

CAS No. :	39815-78-6	MDL No. :	MFCD00191568
Formula :	C8H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CZTKGERSDUGZPQ-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	546075
Synonyms :		Chemical Name :	Methyl 3-oxoheptanoate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.05
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.51 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.22 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	2.0 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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

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