5-(2,5-Dihydrofuran-3-yl)-2-methylpent-1-en-3-ol

Details

• Internal ID: 58502f10-1094-484f-aefb-963c0b84e28f
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 5-(2,5-dihydrofuran-3-yl)-2-methylpent-1-en-3-ol
• SMILES (Canonical): CC(=C)C(CCC1=CCOC1)O
• SMILES (Isomeric): CC(=C)C(CCC1=CCOC1)O
• InChI: InChI=1S/C10H16O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5,10-11H,1,3-4,6-7H2,2H3
• InChI Key: ZDUOXOIEBYTFJD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.5792	57.92%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4854	48.54%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9487	94.87%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	-	0.9152	91.52%
P-glycoprotein inhibitior	-	0.9810	98.10%
P-glycoprotein substrate	-	0.8596	85.96%
CYP3A4 substrate	-	0.5599	55.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7078	70.78%
CYP3A4 inhibition	-	0.9074	90.74%
CYP2C9 inhibition	-	0.8836	88.36%
CYP2C19 inhibition	-	0.7551	75.51%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.7837	78.37%
CYP2C8 inhibition	-	0.9654	96.54%
CYP inhibitory promiscuity	-	0.9174	91.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.5302	53.02%
Eye corrosion	-	0.7025	70.25%
Eye irritation	+	0.8402	84.02%
Skin irritation	+	0.5091	50.91%
Skin corrosion	-	0.8065	80.65%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6688	66.88%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.5606	56.06%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5433	54.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7159	71.59%
Acute Oral Toxicity (c)	III	0.7896	78.96%
Estrogen receptor binding	-	0.8766	87.66%
Androgen receptor binding	-	0.8710	87.10%
Thyroid receptor binding	-	0.8616	86.16%
Glucocorticoid receptor binding	-	0.5076	50.76%
Aromatase binding	-	0.8103	81.03%
PPAR gamma	-	0.7243	72.43%
Honey bee toxicity	-	0.9202	92.02%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4219	42.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.01%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.99%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	85.63%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.24%	94.45%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.40%	97.50%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 21575641
• LOTUS: LTS0118643
• wikiData: Q105372732