5-Methoxy-5-oxopentanoic acid

Introduction

CAS No. :	1501-27-5	MDL No. :	MFCD00004409
Formula :	C6H10O4	Boiling Point :	-
Linear Structure Formula :	CH3OC(O)(CH2)3C(O)OH	InChI Key :	IBMRTYCHDPMBFN-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	73917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.01
TPSA :	63.6 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	36.8 mg/ml ; 0.252 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	9.49 mg/ml ; 0.0649 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	43.8 mg/ml ; 0.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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