(2E)-(2-Ethyl-3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)acetaldehyde

Details

• Internal ID: 297a6e84-a18c-4397-91e8-75d6ffd9a2b1
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (2E)-2-(2-ethyl-3-oxoisoindol-1-ylidene)acetaldehyde
• SMILES (Canonical): CCN1C(=CC=O)C2=CC=CC=C2C1=O
• SMILES (Isomeric): CCN1/C(=C/C=O)/C2=CC=CC=C2C1=O
• InChI: InChI=1S/C12H11NO2/c1-2-13-11(7-8-14)9-5-3-4-6-10(9)12(13)15/h3-8H,2H2,1H3/b11-7+
• InChI Key: FXPHBDIUPMICSK-YRNVUSSQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁NO₂
• Molecular Weight: 201.22 g/mol
• Exact Mass: 201.078978594 g/mol
• Topological Polar Surface Area (TPSA): 37.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (2E)-(2-Ethyl-3-oxo-2,3-dihydro-1H-isoindol-1-ylidene)acetaldehyde
• (E)-(2-Ethyl-3-oxoisoindoline-1-ylidene)acetaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8194	81.94%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8189	81.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8414	84.14%
BSEP inhibitior	-	0.6114	61.14%
P-glycoprotein inhibitior	-	0.9787	97.87%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	-	0.6218	62.18%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.8209	82.09%
CYP2C9 inhibition	-	0.7689	76.89%
CYP2C19 inhibition	+	0.6070	60.70%
CYP2D6 inhibition	-	0.8891	88.91%
CYP1A2 inhibition	+	0.7456	74.56%
CYP2C8 inhibition	-	0.9341	93.41%
CYP inhibitory promiscuity	+	0.7195	71.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5083	50.83%
Eye corrosion	-	0.9438	94.38%
Eye irritation	+	0.9243	92.43%
Skin irritation	-	0.7759	77.59%
Skin corrosion	-	0.7982	79.82%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7796	77.96%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8005	80.05%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7677	76.77%
Nephrotoxicity	+	0.6430	64.30%
Acute Oral Toxicity (c)	III	0.5752	57.52%
Estrogen receptor binding	-	0.7520	75.20%
Androgen receptor binding	-	0.6182	61.82%
Thyroid receptor binding	-	0.6190	61.90%
Glucocorticoid receptor binding	-	0.6719	67.19%
Aromatase binding	-	0.6103	61.03%
PPAR gamma	-	0.7365	73.65%
Honey bee toxicity	-	0.9449	94.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8428	84.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.76%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.57%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.57%	80.78%
CHEMBL321	P14780	Matrix metalloproteinase 9	85.63%	92.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.85%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.42%	93.65%

Plants that contains it

• Allium sativum
• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Illicium verum
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 11735809
• NPASS: NPC177988