(1R,2R)-rel-Dimethyl 4-oxocyclopentane-1,2-dicarboxylate

Introduction

CAS No. :	28269-03-6	MDL No. :	MFCD06409224
Formula :	C9H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMKJWKXCHOWVDN-RNFRBKRXSA-N
M.W :	200.19	Pubchem ID :	11264104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.03
TPSA :	69.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	72.8 mg/ml ; 0.364 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	81.2 mg/ml ; 0.406 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.85
Solubility :	28.0 mg/ml ; 0.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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

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