Methyl 4-(3-methoxy-2,3-dioxopropyl)benzoate

Introduction

CAS No. :	125369-26-8	MDL No. :	MFCD00800637
Formula :	C12H12O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	236.22	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.59
TPSA :	69.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.95 mg/ml ; 0.00826 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.715 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.29 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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