Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate

Introduction

CAS No. :	24851-98-7	MDL No. :	MFCD00151188
Formula :	C13H22O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVWWIYGFBYDJQC-UHFFFAOYSA-N
M.W :	226.31	Pubchem ID :	102861
Synonyms :	Kharismal;Hedione	Chemical Name :	Methyl 2-(3-oxo-2-pentylcyclopentyl)acetate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.98
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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.779 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.132 mg/ml ; 0.000585 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.146 mg/ml ; 0.000644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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