Methyl 3-oxocyclopentanecarboxylate

Introduction

CAS No. :	32811-75-9	MDL No. :	MFCD09832106
Formula :	C7H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KTGCFXSELRVRFH-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	237640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.13
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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	42.3 mg/ml ; 0.298 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	62.3 mg/ml ; 0.438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	15.0 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	9
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P273-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P310-P312-P321-P330-P332+P313-P340-P362-P391-P403-P403+P233-P405-P501	UN#:	3082
Hazard Statements:	H302-H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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