Hydroxyketone 12

Details

• Internal ID: 92d053d2-8580-4de1-8491-cf7f3d32b4ac
• Taxonomy: Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles
• IUPAC Name: (6Z,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
• InChI: InChI=1S/C17H25NO2S/c1-5-16(19)8-6-12(2)7-9-17(20)13(3)10-15-11-21-14(4)18-15/h7,10-11,17,20H,5-6,8-9H2,1-4H3/b12-7-,13-10+
• InChI Key: PDWXCPOZTNNZCY-WYHWPVCHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₂S
• Molecular Weight: 307.50 g/mol
• Exact Mass: 307.16060021 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• SCHEMBL30605992

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.6701	67.01%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Nucleus	0.3379	33.79%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8126	81.26%
P-glycoprotein inhibitior	-	0.8839	88.39%
P-glycoprotein substrate	-	0.8183	81.83%
CYP3A4 substrate	+	0.5065	50.65%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8338	83.38%
CYP3A4 inhibition	-	0.6641	66.41%
CYP2C9 inhibition	-	0.5618	56.18%
CYP2C19 inhibition	+	0.5855	58.55%
CYP2D6 inhibition	-	0.8825	88.25%
CYP1A2 inhibition	+	0.6620	66.20%
CYP2C8 inhibition	-	0.6657	66.57%
CYP inhibitory promiscuity	-	0.5055	50.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9708	97.08%
Eye irritation	-	0.9028	90.28%
Skin irritation	-	0.6967	69.67%
Skin corrosion	-	0.9167	91.67%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7678	76.78%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.7116	71.16%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6409	64.09%
Nephrotoxicity	-	0.7934	79.34%
Acute Oral Toxicity (c)	III	0.6313	63.13%
Estrogen receptor binding	-	0.5286	52.86%
Androgen receptor binding	-	0.6921	69.21%
Thyroid receptor binding	+	0.5470	54.70%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.4870	48.70%
PPAR gamma	+	0.5192	51.92%
Honey bee toxicity	-	0.8943	89.43%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8869	88.69%

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	94.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.34%	85.30%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.13%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.65%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.58%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.25%	92.68%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%
CHEMBL4208	P20618	Proteasome component C5	81.04%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.03%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.19%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21589491
• LOTUS: LTS0219599
• wikiData: Q77569478