2-(Hydroxymethyl)isoindoline-1,3-dione

Introduction

CAS No. :	118-29-6	MDL No. :	MFCD00005899
Formula :	C9H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNSGOOCAMMSKGI-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	8354
Synonyms :		Chemical Name :	2-(Hydroxymethyl)isoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.88
TPSA :	57.61 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.32 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.961 mg/ml ; 0.00542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.28 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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

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