2-Methylindole

Chemical name	2-Methylindole
CAS number	95-20-5
Flavouring type	substances
FL No.	14.131
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	7224
IUPAC Name	2-methyl-1H-indole
InChI	InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3
InChI Key	BHNHHSOHWZKFOX-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=CC=CC=C2N1
Molecular Formula	C9H9N
Wikipedia	2-methylindole

From Pubchem

Property Name	Property Value
Molecular Weight	131.178
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Complexity	122.0
CACTVS Substructure Key Fingerprint	A A A D c c B y A 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 A A Q A A A A D A i B H g A y w P L J k A C g A y R i R A C C g C A h A i A I m S A w Z J g I I O L A k Z G E I A h g k A 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	15.8
Monoisotopic Mass	131.073
Exact Mass	131.073
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9862
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5395
P-glycoprotein Substrate	Non-substrate	0.7787
P-glycoprotein Inhibitor	Non-inhibitor	0.9706
P-glycoprotein Inhibitor	Non-inhibitor	0.9427
Renal Organic Cation Transporter	Non-inhibitor	0.8057
Distribution
Subcellular localization	Lysosome	0.7728
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7917
CYP450 2D6 Substrate	Non-substrate	0.8454
CYP450 3A4 Substrate	Non-substrate	0.7478
CYP450 1A2 Inhibitor	Inhibitor	0.7747
CYP450 2C9 Inhibitor	Non-inhibitor	0.6702
CYP450 2D6 Inhibitor	Non-inhibitor	0.5153
CYP450 2C19 Inhibitor	Inhibitor	0.6975
CYP450 3A4 Inhibitor	Non-inhibitor	0.9156
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6507
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9427
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9409
AMES Toxicity	Non AMES toxic	0.7131
Carcinogens	Non-carcinogens	0.9227
Fish Toxicity	High FHMT	0.7423
Tetrahymena Pyriformis Toxicity	High TPT	0.8275
Honey Bee Toxicity	High HBT	0.5882
Biodegradation	Not ready biodegradable	0.7070
Acute Oral Toxicity	III	0.8395
Carcinogenicity (Three-class)	Non-required	0.5528

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4509	LogS
Caco-2 Permeability	1.2771	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7181	LD50, mol/kg
Fish Toxicity	1.0714	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1241	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 Azacyclic compounds Hydrocarbon derivatives Substituted pyrroles Benzenoids Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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.