Diethyl 2-(4-chlorophenyl)malonate

Introduction

CAS No. :	19677-37-3	MDL No. :	MFCD06204602
Formula :	C13H15ClO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPESOPZGUSEQSO-UHFFFAOYSA-N
M.W :	270.71	Pubchem ID :	267418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.83
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.132 mg/ml ; 0.000487 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0293 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0256 mg/ml ; 0.0000944 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

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

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