Dibutyl decanedioate

Introduction

CAS No. :	109-43-3	MDL No. :	MFCD00027218
Formula :	C18H34O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYGXAGIECVVIOZ-UHFFFAOYSA-N
M.W :	314.46	Pubchem ID :	7986
Synonyms :	Dibutyl decanedioate	Chemical Name :	Dibutyl decanedioate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	17
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.21
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 :	Yes
Log Kp (skin permeation) :	-4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.8
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	5.46
Consensus Log Po/w :	4.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0338 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-6.09
Solubility :	0.000254 mg/ml ; 0.000000807 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000654 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P280-P302+P352+P333+P313+P363-P305+P351+P338+P337+P313-P501	UN#:	N/A
Hazard Statements:	H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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