Diethyl nonanedioate

Introduction

CAS No. :	624-17-9	MDL No. :	MFCD00009218
Formula :	C13H24O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQMYCPZZIPXILQ-UHFFFAOYSA-N
M.W :	244.33	Pubchem ID :	12204
Synonyms :		Chemical Name :	Diethyl nonanedioate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.17
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.849 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0406 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0508 mg/ml ; 0.000208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.24

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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