Indolin-2-one

Introduction

CAS No. :	59-48-3	MDL No. :	MFCD00005711
Formula :	C8H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYGFTBXVXVMTGB-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	321710
Synonyms :	2-Indolinone;NSC 274863;Indolin-2-one;2-Oxindole;2-indolone	Chemical Name :	Indolin-2-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.73
TPSA :	29.1 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	1.92 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	5.73 mg/ml ; 0.043 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.186 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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