Tersone G

Details

• Internal ID: 8a9bae84-aeaa-408c-b3d1-64e1555a02c7
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: 2-methyl-7-phenyl-5H-furo[3,2-c]pyridin-4-one
• InChI: InChI=1S/C14H11NO2/c1-9-7-11-13(17-9)12(8-15-14(11)16)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
• InChI Key: GNVOHJWIDYHOIP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₂
• Molecular Weight: 225.24 g/mol
• Exact Mass: 225.078978594 g/mol
• Topological Polar Surface Area (TPSA): 42.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2-methyl-7-phenyl-5H-furo(3,2-c)pyridin-4-one
• 2-methyl-7-phenyl-5H-furo[3,2-c]pyridin-4-one
• RefChem:188161
• CHEBI:208467
• 2-methyl-7-phenyl-5H-uro[3,2-c]pyridin-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5653	56.53%
Blood Brain Barrier	+	0.8629	86.29%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6628	66.28%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9684	96.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6462	64.62%
P-glycoprotein inhibitior	-	0.7244	72.44%
P-glycoprotein substrate	-	0.9092	90.92%
CYP3A4 substrate	-	0.5629	56.29%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.6003	60.03%
CYP2C9 inhibition	-	0.8500	85.00%
CYP2C19 inhibition	-	0.7195	71.95%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	+	0.9719	97.19%
CYP2C8 inhibition	-	0.7991	79.91%
CYP inhibitory promiscuity	-	0.6837	68.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.3982	39.82%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9212	92.12%
Skin irritation	-	0.8081	80.81%
Skin corrosion	-	0.9754	97.54%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5598	55.98%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6972	69.72%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6433	64.33%
Acute Oral Toxicity (c)	III	0.7109	71.09%
Estrogen receptor binding	+	0.8733	87.33%
Androgen receptor binding	+	0.8795	87.95%
Thyroid receptor binding	+	0.5589	55.89%
Glucocorticoid receptor binding	+	0.9527	95.27%
Aromatase binding	+	0.9189	91.89%
PPAR gamma	+	0.6768	67.68%
Honey bee toxicity	-	0.9235	92.35%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.7653	76.53%

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	96.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.82%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.36%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.34%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.24%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	82.81%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.41%	92.08%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	82.24%	95.72%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682997
• LOTUS: LTS0105877
• wikiData: Q105013384