N-(Allyloxycarbonyloxy)succinimide

Introduction

CAS No. :	135544-68-2	MDL No. :	MFCD02684388
Formula :	C8H9NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OIXALTPBNZNFLJ-UHFFFAOYSA-N
M.W :	199.16	Pubchem ID :	11788855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.95
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	23.9 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	8.44 mg/ml ; 0.0424 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	81.3 mg/ml ; 0.408 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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