1-(Indolin-1-yl)ethanone

Introduction

CAS No. :	16078-30-1	MDL No. :	MFCD00022908
Formula :	C10H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RNTCWULFNYNFGI-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	27673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.44
TPSA :	20.31 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.71 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.24 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.397 mg/ml ; 0.00246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

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

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