2,5-Dioxopyrrolidin-1-yl dodecanoate

Introduction

CAS No. :	14565-47-0	MDL No. :	MFCD00050401
Formula :	C16H27NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LRKGVVJOUNKTGG-UHFFFAOYSA-N
M.W :	297.39	Pubchem ID :	2802515
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.41
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0654 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-5.44
Solubility :	0.00107 mg/ml ; 0.0000036 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.018 mg/ml ; 0.0000605 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.12

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

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