12-(5-Hydroxy-6-methylpiperidin-2-yl)dodecanoic acid

Details

• Internal ID: 6c20d902-0d60-4974-9ddc-43781e1b73c3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid
• SMILES (Canonical): CC1C(CCC(N1)CCCCCCCCCCCC(=O)O)O
• SMILES (Isomeric): CC1C(CCC(N1)CCCCCCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H35NO3/c1-15-17(20)14-13-16(19-15)11-9-7-5-3-2-4-6-8-10-12-18(21)22/h15-17,19-20H,2-14H2,1H3,(H,21,22)
• InChI Key: WNTPYSGBPUIOAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₅NO₃
• Molecular Weight: 313.50 g/mol
• Exact Mass: 313.26169398 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9488	94.88%
Caco-2	-	0.6722	67.22%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8475	84.75%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9305	93.05%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6797	67.97%
P-glycoprotein inhibitior	-	0.8684	86.84%
P-glycoprotein substrate	-	0.6921	69.21%
CYP3A4 substrate	-	0.5340	53.40%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.6887	68.87%
CYP3A4 inhibition	-	0.9658	96.58%
CYP2C9 inhibition	-	0.9772	97.72%
CYP2C19 inhibition	-	0.9624	96.24%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.9360	93.60%
CYP2C8 inhibition	-	0.9000	90.00%
CYP inhibitory promiscuity	-	0.9876	98.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7433	74.33%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.8297	82.97%
Skin irritation	-	0.6435	64.35%
Skin corrosion	-	0.8380	83.80%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6503	65.03%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5559	55.59%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7135	71.35%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8431	84.31%
Acute Oral Toxicity (c)	III	0.7059	70.59%
Estrogen receptor binding	-	0.7330	73.30%
Androgen receptor binding	-	0.8612	86.12%
Thyroid receptor binding	+	0.5931	59.31%
Glucocorticoid receptor binding	-	0.5987	59.87%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	+	0.7368	73.68%
Honey bee toxicity	-	0.9718	97.18%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7650	76.50%

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	98.76%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.59%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	94.63%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.83%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.29%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.13%	95.50%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	84.29%	85.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.81%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.80%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.51%	94.45%

Plants that contains it

• Prosopis cineraria

Cross-Links

• PubChem: 85832317
• LOTUS: LTS0174370
• wikiData: Q105309302