608-05-9 5-Methylindoline-2,3-dione

Introduction

CAS No. :	608-05-9	MDL No. :	MFCD00005721
Formula :	C9H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VAJCSPZKMVQIAP-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	11840
Synonyms :

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 :	1.0
Molar Refractivity :	47.12
TPSA :	46.17 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.77 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	2.83 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.113 mg/ml ; 0.000701 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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