1-(4-Aminoindolin-1-yl)ethanone

Introduction

CAS No. :	17274-64-5	MDL No. :	MFCD09991541
Formula :	C10H12N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NADMMXZGSDHVNN-UHFFFAOYSA-N
M.W :	176.22	Pubchem ID :	13236630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.85
TPSA :	46.33 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.38 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	11.7 mg/ml ; 0.0664 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.971 mg/ml ; 0.00551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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