5-Methoxy-3-methyl-5-oxopentanoic acid

Introduction

CAS No. :	27151-65-1	MDL No. :	MFCD01631203
Formula :	C7H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYBMHSADRRMVHY-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	317555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.82
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	16.2 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.22 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	43.7 mg/ml ; 0.273 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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