Methyl 2-(2,3-dichlorobenzylidene)-3-oxobutanoate

Introduction

CAS No. :	74073-22-6	MDL No. :	MFCD00800930
Formula :	C12H10Cl2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQXPSPWWWCQBFM-RMKNXTFCSA-N
M.W :	273.11	Pubchem ID :	11821770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.27
TPSA :	43.37 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0897 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0572 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0202 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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