4,6-Dimethoxyindolin-2-one

Introduction

CAS No. :	23659-88-3	MDL No. :	MFCD11845488
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIUOAHBKKSGOOV-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	11805577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.72
TPSA :	47.56 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.13 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	9.98 mg/ml ; 0.0517 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.137 mg/ml ; 0.000711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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