3-[methoxy(phenyl)methylidene]-1H-indol-2-one

Details

• Internal ID: e337ffea-db55-418a-87b9-a7fdfd79d4db
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 3-[methoxy(phenyl)methylidene]-1H-indol-2-one
• InChI: InChI=1S/C16H13NO2/c1-19-15(11-7-3-2-4-8-11)14-12-9-5-6-10-13(12)17-16(14)18/h2-10H,1H3,(H,17,18)
• InChI Key: VRJYLVZCUCQVBL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃NO₂
• Molecular Weight: 251.28 g/mol
• Exact Mass: 251.094628657 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8401	84.01%
Blood Brain Barrier	+	0.9879	98.79%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4739	47.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6751	67.51%
P-glycoprotein inhibitior	-	0.8419	84.19%
P-glycoprotein substrate	-	0.8795	87.95%
CYP3A4 substrate	-	0.5209	52.09%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	-	0.8641	86.41%
CYP3A4 inhibition	-	0.5330	53.30%
CYP2C9 inhibition	+	0.7249	72.49%
CYP2C19 inhibition	+	0.5374	53.74%
CYP2D6 inhibition	-	0.7692	76.92%
CYP1A2 inhibition	+	0.9604	96.04%
CYP2C8 inhibition	-	0.8610	86.10%
CYP inhibitory promiscuity	+	0.8843	88.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Danger	0.4012	40.12%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.6315	63.15%
Skin irritation	-	0.8776	87.76%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5139	51.39%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.8564	85.64%
Acute Oral Toxicity (c)	III	0.4442	44.42%
Estrogen receptor binding	+	0.8764	87.64%
Androgen receptor binding	+	0.7692	76.92%
Thyroid receptor binding	+	0.5919	59.19%
Glucocorticoid receptor binding	+	0.6123	61.23%
Aromatase binding	+	0.8683	86.83%
PPAR gamma	+	0.6420	64.20%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8602	86.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.86%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.72%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.05%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.33%	93.03%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.94%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.71%	91.07%
CHEMBL2535	P11166	Glucose transporter	84.87%	98.75%
CHEMBL4208	P20618	Proteasome component C5	84.85%	90.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.83%	94.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.23%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.22%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	82.22%	92.97%
CHEMBL1255126	O15151	Protein Mdm4	82.07%	90.20%

Plants that contains it

• Isatis costata

Cross-Links

• PubChem: 67005459
• LOTUS: LTS0140396
• wikiData: Q105291826