Diethyl 2-(4-nitrobenzyl)malonate

Introduction

CAS No. :	7598-70-1	MDL No. :	MFCD00024804
Formula :	C14H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDENYKBUELXLAQ-UHFFFAOYSA-N
M.W :	295.29	Pubchem ID :	348576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.45
TPSA :	98.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.355 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0146 mg/ml ; 0.0000495 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.193 mg/ml ; 0.000653 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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

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