Diethyl naphthalene-2,6-dicarboxylate

Introduction

CAS No. :	15442-73-6	MDL No. :	MFCD30475487
Formula :	C16H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSNCOKSAYUDNIE-UHFFFAOYSA-N
M.W :	272.30	Pubchem ID :	21908790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.12
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0456 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.0108 mg/ml ; 0.0000396 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00251 mg/ml ; 0.00000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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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