4-Methoxyisoindolin-1-one

Introduction

CAS No. :	366453-22-7	MDL No. :	MFCD09701287
Formula :	C9H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONNGVKRXGAJQKC-UHFFFAOYSA-N
M.W :	163.17	Pubchem ID :	11672718
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.89
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.9 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	12.3 mg/ml ; 0.0752 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.161 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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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