Methyl 2,4-dioxo-4-(o-tolyl)butanoate

Introduction

CAS No. :	1037130-77-0	MDL No. :	MFCD11188866
Formula :	C12H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLJGCEWUYSDKHA-UHFFFAOYSA-N
M.W :	220.22	Pubchem ID :	43119010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.51
TPSA :	60.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.03 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.382 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.149 mg/ml ; 0.000675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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