39603-24-2 5,7-Dimethylindoline-2,3-dione

Introduction

CAS No. :	39603-24-2	MDL No. :	MFCD00047219
Formula :	C10H9NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)2C8H3NO2	InChI Key :	HFZSCCJTJGWTDZ-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	38296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.09
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.15 mg/ml ; 0.00659 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.65 mg/ml ; 0.00943 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0495 mg/ml ; 0.000282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H412	Packing Group:	N/A
GHS Pictogram:

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