6-(7-Hydroxydodecyl)-2-methylpyridin-3-ol

Details

• Internal ID: bc64a201-e860-4e96-88b6-2022e82c79b3
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: 6-(7-hydroxydodecyl)-2-methylpyridin-3-ol
• InChI: InChI=1S/C18H31NO2/c1-3-4-7-11-17(20)12-9-6-5-8-10-16-13-14-18(21)15(2)19-16/h13-14,17,20-21H,3-12H2,1-2H3
• InChI Key: CNMGUUSUCOHURV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₁NO₂
• Molecular Weight: 293.40 g/mol
• Exact Mass: 293.235479232 g/mol
• Topological Polar Surface Area (TPSA): 53.40 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7841	78.41%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7746	77.46%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7454	74.54%
P-glycoprotein inhibitior	-	0.8967	89.67%
P-glycoprotein substrate	-	0.6803	68.03%
CYP3A4 substrate	-	0.5433	54.33%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.6694	66.94%
CYP3A4 inhibition	-	0.6786	67.86%
CYP2C9 inhibition	-	0.8697	86.97%
CYP2C19 inhibition	-	0.6541	65.41%
CYP2D6 inhibition	-	0.8530	85.30%
CYP1A2 inhibition	+	0.5582	55.82%
CYP2C8 inhibition	-	0.6397	63.97%
CYP inhibitory promiscuity	-	0.7099	70.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7255	72.55%
Eye corrosion	-	0.9618	96.18%
Eye irritation	-	0.7725	77.25%
Skin irritation	-	0.6813	68.13%
Skin corrosion	-	0.7622	76.22%
Ames mutagenesis	-	0.8354	83.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8000	80.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5548	55.48%
skin sensitisation	-	0.6595	65.95%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5968	59.68%
Acute Oral Toxicity (c)	III	0.7164	71.64%
Estrogen receptor binding	+	0.6952	69.52%
Androgen receptor binding	-	0.6056	60.56%
Thyroid receptor binding	+	0.7029	70.29%
Glucocorticoid receptor binding	-	0.6574	65.74%
Aromatase binding	-	0.7581	75.81%
PPAR gamma	+	0.7492	74.92%
Honey bee toxicity	-	0.9868	98.68%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6576	65.76%
Fish aquatic toxicity	-	0.4356	43.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	94.45%	92.68%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.24%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	92.02%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.13%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.80%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.42%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.38%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.20%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.23%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.76%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.63%	95.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.85%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.74%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.73%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	80.39%	93.31%

Plants that contains it

• Senna multijuga

Cross-Links

• PubChem: 57379202
• LOTUS: LTS0070894
• wikiData: Q104965978