2,5-DIMETHYLPYRROLE

From www.fda.gov

2D Structure
CID	12265
IUPAC Name	2,5-dimethyl-1H-pyrrole
InChI	InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
InChI Key	PAPNRQCYSFBWDI-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(N1)C
Molecular Formula	C6H9N
Wikipedia	2,5-dimethylpyrrole

From Pubchem

Property Name	Property Value
Molecular Weight	95.145
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Complexity	53.2
CACTVS Substructure Key Fingerprint	A A A D c c B i 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 A A A A A A A A A A A A B g A A A H A A Q A A A A C A i B F g A y g J L J k A C g A S 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 A A h g k A D I y A c Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	15.8
Monoisotopic Mass	95.073
Exact Mass	95.073
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9907
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6288
P-glycoprotein Substrate	Non-substrate	0.8276
P-glycoprotein Inhibitor	Non-inhibitor	0.9766
P-glycoprotein Inhibitor	Non-inhibitor	0.9843
Renal Organic Cation Transporter	Non-inhibitor	0.8418
Distribution
Subcellular localization	Lysosome	0.6191
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8277
CYP450 2D6 Substrate	Non-substrate	0.8582
CYP450 3A4 Substrate	Non-substrate	0.7474
CYP450 1A2 Inhibitor	Non-inhibitor	0.6281
CYP450 2C9 Inhibitor	Non-inhibitor	0.7072
CYP450 2D6 Inhibitor	Non-inhibitor	0.6002
CYP450 2C19 Inhibitor	Inhibitor	0.5356
CYP450 3A4 Inhibitor	Non-inhibitor	0.9689
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7702
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9696
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9484
AMES Toxicity	Non AMES toxic	0.7607
Carcinogens	Non-carcinogens	0.8419
Fish Toxicity	Low FHMT	0.5563
Tetrahymena Pyriformis Toxicity	High TPT	0.7399
Honey Bee Toxicity	High HBT	0.5355
Biodegradation	Ready biodegradable	0.5000
Acute Oral Toxicity	II	0.7664
Carcinogenicity (Three-class)	Warning	0.4876

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8495	LogS
Caco-2 Permeability	1.3518	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7495	LD50, mol/kg
Fish Toxicity	2.0581	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4019	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroles
Subclass	Substituted pyrroles
Intermediate Tree Nodes	Not available
Direct Parent	Substituted pyrroles
Alternative Parents	Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Substituted pyrrole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.