Methyl 2,2-dimethoxypropanoate

Introduction

CAS No. :	10076-48-9	MDL No. :	MFCD00048066
Formula :	C6H12O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KHQQDBIXHUJARJ-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	82339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.45
TPSA :	44.76 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	37.1 mg/ml ; 0.25 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	31.9 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	34.9 mg/ml ; 0.236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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