1-Methylindoline-2,3-dione

Introduction

CAS No. :	2058-74-4	MDL No. :	MFCD00005812
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)C8H4NO2	InChI Key :	VCYBVWFTGAZHGH-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	16358
Synonyms :	N-Methylisatin	Chemical Name :	1-Methylindoline-2,3-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.06
TPSA :	37.38 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.29 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	18.6 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.588 mg/ml ; 0.00365 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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