Methyl 3-oxocyclohexanecarboxylate

Introduction

CAS No. :	13148-83-9	MDL No. :	MFCD09031996
Formula :	C8H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAEFSJWFUPHVPY-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	566099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.94
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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	22.9 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	29.7 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	8.43 mg/ml ; 0.054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine