1-Acetylindole

Chemical name	1-Acetylindole
CAS number	576-15-8
Flavouring type	substances
FL No.	14.088
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	68470
IUPAC Name	1-indol-1-ylethanone
InChI	InChI=1S/C10H9NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-7H,1H3
InChI Key	UUCUQJHYUPXDHN-UHFFFAOYSA-N
Canonical SMILES	CC(=O)N1C=CC2=CC=CC=C21
Molecular Formula	C10H9NO

From Pubchem

Property Name	Property Value
Molecular Weight	159.188
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	190.0
CACTVS Substructure Key Fingerprint	A A A D c c B y I A A A A A A A A A A A A A A A A A A A A W A A A A A w A A A A A A A A A F g B 8 A A A H g A A A A A A D A j B n g Q + w P M M E A C o A z V 3 V A C C g C A x A i A I 2 C A 4 Z J g I I O L A k Z G E I A h g h g D I y A c Q g I A O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	22.0
Monoisotopic Mass	159.068
Exact Mass	159.068
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9970
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7304
P-glycoprotein Substrate	Non-substrate	0.8407
P-glycoprotein Inhibitor	Non-inhibitor	0.9276
P-glycoprotein Inhibitor	Non-inhibitor	0.8518
Renal Organic Cation Transporter	Non-inhibitor	0.8035
Distribution
Subcellular localization	Mitochondria	0.4232
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7498
CYP450 2D6 Substrate	Non-substrate	0.8110
CYP450 3A4 Substrate	Non-substrate	0.5492
CYP450 1A2 Inhibitor	Inhibitor	0.5409
CYP450 2C9 Inhibitor	Non-inhibitor	0.8964
CYP450 2D6 Inhibitor	Non-inhibitor	0.9103
CYP450 2C19 Inhibitor	Non-inhibitor	0.5000
CYP450 3A4 Inhibitor	Non-inhibitor	0.8937
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5728
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9818
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8994
AMES Toxicity	Non AMES toxic	0.7980
Carcinogens	Non-carcinogens	0.9060
Fish Toxicity	Low FHMT	0.7410
Tetrahymena Pyriformis Toxicity	High TPT	0.5616
Honey Bee Toxicity	Low HBT	0.6633
Biodegradation	Ready biodegradable	0.6620
Acute Oral Toxicity	III	0.7832
Carcinogenicity (Three-class)	Non-required	0.4692

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0784	LogS
Caco-2 Permeability	1.5396	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8659	LD50, mol/kg
Fish Toxicity	1.0072	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1223	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indoles
Intermediate Tree Nodes	Not available
Direct Parent	Indoles
Alternative Parents	Organopnictogen compounds Substituted pyrroles Acetamides Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organooxygen compounds Benzenoids Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Acetamide - Pyrrole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.