(S)-2-(Oxiran-2-ylmethyl)isoindoline-1,3-dione

Introduction

CAS No. :	161596-47-0	MDL No. :	MFCD04973350
Formula :	C11H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUILGEYLVHGSEE-ZETCQYMHSA-N
M.W :	203.19	Pubchem ID :	719412
Synonyms :		Chemical Name :	(S)-2-(Oxiran-2-ylmethyl)isoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.31
TPSA :	49.91 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.0 mg/ml ; 0.00984 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	3.05 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.596 mg/ml ; 0.00293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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