Methyl 4-(3,4-dichlorophenyl)-2,4-dioxobutanoate

Introduction

CAS No. :	374679-63-7	MDL No. :	MFCD03001261
Formula :	C11H8Cl2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WKHLTIOERAWZTL-UHFFFAOYSA-N
M.W :	275.09	Pubchem ID :	2763944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.56
TPSA :	60.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.167 mg/ml ; 0.000609 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0569 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0271 mg/ml ; 0.0000984 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

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

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