Pyrrole-2-carbaldehyde

Chemical name	Pyrrole-2-carbaldehyde
CAS number	1003-29-8
COE number	11393
Flavouring type	substances
FL No.	14.145
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	13854
IUPAC Name	1H-pyrrole-2-carbaldehyde
InChI	InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H
InChI Key	ZSKGQVFRTSEPJT-UHFFFAOYSA-N
Canonical SMILES	C1=CNC(=C1)C=O
Molecular Formula	C5H5NO
Wikipedia	pyrrole-2-carboxaldehyde

From Pubchem

Property Name	Property Value
Molecular Weight	95.101
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	72.5
CACTVS Substructure Key Fingerprint	A A A D c Y B i 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 A A A A A A A A A A A A B g A A A H g A Q A A A A C A j h l g Y 8 g J L J k A C o A T x 3 x A C C g C A 3 A i A I 2 a G 4 Z N g I I P L A l b G E A Q h g k A D I y Y Y Y A 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 = =
Topological Polar Surface Area	32.9
Monoisotopic Mass	95.037
Exact Mass	95.037
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+	0.9922
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6807
P-glycoprotein Substrate	Non-substrate	0.8467
P-glycoprotein Inhibitor	Non-inhibitor	0.9835
P-glycoprotein Inhibitor	Non-inhibitor	0.9652
Renal Organic Cation Transporter	Non-inhibitor	0.8648
Distribution
Subcellular localization	Mitochondria	0.4502
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8211
CYP450 2D6 Substrate	Non-substrate	0.9051
CYP450 3A4 Substrate	Non-substrate	0.8103
CYP450 1A2 Inhibitor	Non-inhibitor	0.5167
CYP450 2C9 Inhibitor	Non-inhibitor	0.8827
CYP450 2D6 Inhibitor	Non-inhibitor	0.8524
CYP450 2C19 Inhibitor	Non-inhibitor	0.7101
CYP450 3A4 Inhibitor	Non-inhibitor	0.9815
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7727
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9633
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9719
AMES Toxicity	Non AMES toxic	0.6502
Carcinogens	Non-carcinogens	0.8806
Fish Toxicity	Low FHMT	0.6047
Tetrahymena Pyriformis Toxicity	High TPT	0.8078
Honey Bee Toxicity	Low HBT	0.5326
Biodegradation	Ready biodegradable	0.7251
Acute Oral Toxicity	III	0.5357
Carcinogenicity (Three-class)	Non-required	0.5688

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.1248	LogS
Caco-2 Permeability	1.4075	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2846	LD50, mol/kg
Fish Toxicity	1.9926	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0757	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Aldehydes
Direct Parent	Aryl-aldehydes
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Substituted pyrroles Organic oxides Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl-aldehyde - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.