N-(Chloroacetoxy)succinimide

Introduction

CAS No. :	27243-15-8	MDL No. :	MFCD11044492
Formula :	C6H6ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWZGNRBFMASABS-UHFFFAOYSA-N
M.W :	191.57	Pubchem ID :	12535337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.13
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	-0.55
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	35.2 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	35.4 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.82
Solubility :	29.3 mg/ml ; 0.153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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