2-Indanone

Details

• Internal ID: 5cf1be18-cc0c-4811-a453-f693c1141b05
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 1,3-dihydroinden-2-one
• SMILES (Canonical): C1C(=O)CC2=CC=CC=C21
• SMILES (Isomeric): C1C(=O)CC2=CC=CC=C21
• InChI: InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2
• InChI Key: UMJJFEIKYGFCAT-UHFFFAOYSA-N
• Popularity: 99 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O
• Molecular Weight: 132.16 g/mol
• Exact Mass: 132.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 615-13-4
• Indan-2-one
• 1h-inden-2(3h)-one
• 1,3-Dihydro-2H-inden-2-one
• beta-Hydrindone
• 2H-Inden-2-one, 1,3-dihydro-
• 1,3-dihydroinden-2-one
• 2,3-dihydro-1H-inden-2-one
• MFCD00003792
• CHEMBL195557
• DTXSID7052288
• CHEBI:27930
• 0I79N673DE
• EINECS 210-410-3
• BRN 0636550
• a-hydrindone
• UNII-0I79N673DE
• AI3-39163
• 2-Oxoindane
• .beta.-Hydrindone
• indan-2-on
• 2-Indanone;
• 4-07-00-01002 (Beilstein Handbook Reference)
• 2-Indanone, 98%
• bmse000514
• 1,3-dihydro-inden-2-one
• SCHEMBL77106
• DTXCID1030860
• AMY5313
• Tox21_304008
• AC-530
• BDBM50168003
• AKOS000120641
• CS-W020518
• NCGC00357223-01
• AS-11788
• CAS-615-13-4
• SY001481
• 2-Indanone, Vetec(TM) reagent grade, 98%
• FT-0612646
• I0649
• EN300-21015
• C07727
• F10966
• A833275
• W-105145
• Q15906443
• F0001-1623
• Z104486120
• InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9508	95.08%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Mitochondria	0.5263	52.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9743	97.43%
OATP1B3 inhibitior	+	0.9734	97.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8580	85.80%
P-glycoprotein inhibitior	-	0.9919	99.19%
P-glycoprotein substrate	-	0.9939	99.39%
CYP3A4 substrate	-	0.7650	76.50%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	+	0.3890	38.90%
CYP3A4 inhibition	-	0.9112	91.12%
CYP2C9 inhibition	-	0.7877	78.77%
CYP2C19 inhibition	-	0.7178	71.78%
CYP2D6 inhibition	-	0.8737	87.37%
CYP1A2 inhibition	+	0.7423	74.23%
CYP2C8 inhibition	-	0.9964	99.64%
CYP inhibitory promiscuity	-	0.8350	83.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8119	81.19%
Carcinogenicity (trinary)	Non-required	0.5956	59.56%
Eye corrosion	+	0.6810	68.10%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.7737	77.37%
Skin corrosion	-	0.8462	84.62%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7790	77.90%
Micronuclear	-	0.7433	74.33%
Hepatotoxicity	+	0.8444	84.44%
skin sensitisation	+	0.8978	89.78%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5701	57.01%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4943	49.43%
Acute Oral Toxicity (c)	III	0.7702	77.02%
Estrogen receptor binding	-	0.9315	93.15%
Androgen receptor binding	-	0.8696	86.96%
Thyroid receptor binding	-	0.8189	81.89%
Glucocorticoid receptor binding	-	0.8625	86.25%
Aromatase binding	-	0.7598	75.98%
PPAR gamma	-	0.6289	62.89%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.7455	74.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11983
• LOTUS: LTS0177795
• wikiData: Q15906443