CID 6324998

Details

• Internal ID: 5bea062c-4cf9-45be-bc3b-1e639e33359f
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• SMILES (Canonical): CCCC=C=C=C1C=CC(=O)O1
• SMILES (Isomeric): CCCC=C=C=C1C=CC(=O)O1
• InChI: InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h4,7-8H,2-3H2,1H3
• InChI Key: KCADUUDDTBWILK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₂
• Molecular Weight: 162.18 g/mol
• Exact Mass: 162.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• 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	+	0.8101	81.01%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Plasma membrane	0.4537	45.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8744	87.44%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8577	85.77%
P-glycoprotein inhibitior	-	0.9829	98.29%
P-glycoprotein substrate	-	0.9278	92.78%
CYP3A4 substrate	-	0.6182	61.82%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8855	88.55%
CYP3A4 inhibition	-	0.9309	93.09%
CYP2C9 inhibition	-	0.8585	85.85%
CYP2C19 inhibition	-	0.6235	62.35%
CYP2D6 inhibition	-	0.9316	93.16%
CYP1A2 inhibition	-	0.5295	52.95%
CYP2C8 inhibition	-	0.9257	92.57%
CYP inhibitory promiscuity	-	0.5796	57.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.4197	41.97%
Eye corrosion	+	0.7679	76.79%
Eye irritation	+	0.7971	79.71%
Skin irritation	+	0.6670	66.70%
Skin corrosion	-	0.8410	84.10%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.7586	75.86%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5939	59.39%
Acute Oral Toxicity (c)	III	0.8383	83.83%
Estrogen receptor binding	-	0.7074	70.74%
Androgen receptor binding	-	0.7564	75.64%
Thyroid receptor binding	-	0.6145	61.45%
Glucocorticoid receptor binding	-	0.6977	69.77%
Aromatase binding	-	0.6490	64.90%
PPAR gamma	-	0.5884	58.84%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7214	72.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.05%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.84%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	86.18%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.99%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.74%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.32%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.56%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.34%	83.57%

Plants that contains it

• Erigeron canadensis
• Zanthoxylum bungeanum

Cross-Links

• PubChem: 6324998
• NPASS: NPC64618