Methyl 2-cyclopentanonecarboxylate

Introduction

CAS No. :	10472-24-9	MDL No. :	MFCD00001411
Formula :	C7H10O3	Boiling Point :	-
Linear Structure Formula :	CH(CO2CH3)COCH2CH2CH2	InChI Key :	PZBBESSUKAHBHD-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	66328
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	17.2 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	14.2 mg/ml ; 0.0996 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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