Dimethyl Methoxymalonate

Introduction

CAS No. :	5018-30-4	MDL No. :	MFCD00009847
Formula :	C6H10O5	Boiling Point :	-
Linear Structure Formula :	CH3OCH(COOCH3)2	InChI Key :	ORXJMBXYSGGCHG-UHFFFAOYSA-N
M.W :	162.14	Pubchem ID :	78718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.61
TPSA :	61.83 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.65
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	41.6 mg/ml ; 0.257 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	17.2 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	103.0 mg/ml ; 0.632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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