Laccase enzyme preparation produced by Aspergillus oryzae expressing the gene encoding a laccase from Myceliophthora the

Mainterm	Laccase enzyme preparation produced by Aspergillus oryzae expressing the gene encoding a laccase from Myceliophthora the
CAS Reg.No.(or other ID)	80498-15-3
Regnum

From www.fda.gov

2D Structure
CID	3153309
IUPAC Name	1-ethyl-2,5-dimethylpyrrole-3-carbaldehyde
InChI	InChI=1S/C9H13NO/c1-4-10-7(2)5-9(6-11)8(10)3/h5-6H,4H2,1-3H3
InChI Key	NWDZDFOKSUDVJV-UHFFFAOYSA-N
Canonical SMILES	CCN1C(=CC(=C1C)C=O)C
Molecular Formula	C9H13NO

From Pubchem

Property Name	Property Value
Molecular Weight	151.209
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	147.0
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 A A A A A A A A A A A A B g A A A H g A A A A A A D A j h n g Y y g J M M E A C o A y x y x A C C g C A l A i A A 2 C E 4 Z N g I I P r A l Z G E A Y h g g A D I y c c c A A A O 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	22.0
Monoisotopic Mass	151.1
Exact Mass	151.1
XLogP3	None
XLogP3-AA	1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9943
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2+	0.7526
P-glycoprotein Substrate	Non-substrate	0.7278
P-glycoprotein Inhibitor	Non-inhibitor	0.8337
P-glycoprotein Inhibitor	Non-inhibitor	0.8935
Renal Organic Cation Transporter	Non-inhibitor	0.6953
Distribution
Subcellular localization	Mitochondria	0.6364
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7878
CYP450 2D6 Substrate	Non-substrate	0.7266
CYP450 3A4 Substrate	Non-substrate	0.6011
CYP450 1A2 Inhibitor	Inhibitor	0.5331
CYP450 2C9 Inhibitor	Non-inhibitor	0.8429
CYP450 2D6 Inhibitor	Non-inhibitor	0.9407
CYP450 2C19 Inhibitor	Non-inhibitor	0.6362
CYP450 3A4 Inhibitor	Non-inhibitor	0.9024
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6421
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9409
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7571
AMES Toxicity	Non AMES toxic	0.6850
Carcinogens	Non-carcinogens	0.7593
Fish Toxicity	High FHMT	0.8224
Tetrahymena Pyriformis Toxicity	High TPT	0.9552
Honey Bee Toxicity	Low HBT	0.6578
Biodegradation	Not ready biodegradable	0.6876
Acute Oral Toxicity	II	0.4696
Carcinogenicity (Three-class)	Non-required	0.4651

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2440	LogS
Caco-2 Permeability	1.4733	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6138	LD50, mol/kg
Fish Toxicity	0.9718	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3809	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	Organonitrogen compounds Hydrocarbon derivatives Substituted pyrroles Organic oxides Heteroaromatic compounds Vinylogous amides Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl-aldehyde - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Azacycle - Organoheterocyclic compound - Organic nitrogen 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.