4-Hydroxy-2,3-dihydroisoindol-1-one

Introduction

CAS No. :	366453-21-6	MDL No. :	MFCD10000829
Formula :	C8H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUPNRRNEGMKIAF-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	11506479
Synonyms :		Chemical Name :	4-Hydroxy-2,3-dihydroisoindol-1-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.42
TPSA :	49.33 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.5 mg/ml ; 0.0369 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	14.1 mg/ml ; 0.0948 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.758 mg/ml ; 0.00508 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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