2,5-Dioxopyrrolidin-1-yl tetradecanoate

Introduction

CAS No. :	69888-86-4	MDL No. :	MFCD00522592
Formula :	C18H31NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZEDHZOVUDEBGW-UHFFFAOYSA-N
M.W :	325.44	Pubchem ID :	4229289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	14
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.02
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) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.03
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0136 mg/ml ; 0.0000417 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.56
Solubility :	0.0000887 mg/ml ; 0.000000272 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00316 mg/ml ; 0.00000971 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

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

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