4-[6-(Furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol

Details

• Internal ID: b1bae261-edfe-4d63-b96d-bfd6d61c36f2
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 4-[6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol
• SMILES (Canonical): CC1CCC(NC1CC=C(C)CO)C2=COC=C2
• SMILES (Isomeric): CC1CCC(NC1CC=C(C)CO)C2=COC=C2
• InChI: InChI=1S/C15H23NO2/c1-11(9-17)3-5-14-12(2)4-6-15(16-14)13-7-8-18-10-13/h3,7-8,10,12,14-17H,4-6,9H2,1-2H3
• InChI Key: VACAXMGPQVSASV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃NO₂
• Molecular Weight: 249.35 g/mol
• Exact Mass: 249.172878976 g/mol
• Topological Polar Surface Area (TPSA): 45.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6006	60.06%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5311	53.11%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8249	82.49%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9208	92.08%
P-glycoprotein inhibitior	-	0.9371	93.71%
P-glycoprotein substrate	-	0.7069	70.69%
CYP3A4 substrate	+	0.5319	53.19%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	+	0.4311	43.11%
CYP3A4 inhibition	-	0.7499	74.99%
CYP2C9 inhibition	-	0.7674	76.74%
CYP2C19 inhibition	-	0.7929	79.29%
CYP2D6 inhibition	-	0.7965	79.65%
CYP1A2 inhibition	-	0.6050	60.50%
CYP2C8 inhibition	-	0.6406	64.06%
CYP inhibitory promiscuity	-	0.7881	78.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6717	67.17%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.9951	99.51%
Skin irritation	-	0.7253	72.53%
Skin corrosion	-	0.8859	88.59%
Ames mutagenesis	-	0.7340	73.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7261	72.61%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6415	64.15%
skin sensitisation	-	0.7924	79.24%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7356	73.56%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	-	0.7890	78.90%
Androgen receptor binding	-	0.7036	70.36%
Thyroid receptor binding	-	0.5836	58.36%
Glucocorticoid receptor binding	-	0.6843	68.43%
Aromatase binding	-	0.5862	58.62%
PPAR gamma	-	0.7081	70.81%
Honey bee toxicity	-	0.9317	93.17%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8764	87.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.06%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.66%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.28%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.78%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.19%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.80%	89.00%

Plants that contains it

• Lavandula angustifolia
• Nuphar variegata

Cross-Links

• PubChem: 73880727
• LOTUS: LTS0208551
• wikiData: Q104994484