Diethyl 2-(4-chloro-2-fluorophenyl)malonate

Introduction

CAS No. :	680211-90-9	MDL No. :	MFCD01570544
Formula :	C13H14ClFO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIIOUPXFNIJXSY-UHFFFAOYSA-N
M.W :	288.70	Pubchem ID :	2780682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.79
TPSA :	52.6 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0969 mg/ml ; 0.000335 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0246 mg/ml ; 0.0000851 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0145 mg/ml ; 0.0000504 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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