Kwyizcavxflwsz-uhfffaoysa-

Details

• Internal ID: 81e28d4b-86cd-4366-ac01-701df487cd19
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
• IUPAC Name: 2-hydroxy-6-undecylbenzoic acid
• InChI: InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h11,13-14,19H,2-10,12H2,1H3,(H,20,21)
• InChI Key: KWYIZCAVXFLWSZ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• 6-Undecylsalicylic acid (Sm1)
• CHEMBL4451281
• SCHEMBL10877233
• KWYIZCAVXFLWSZ-UHFFFAOYSA-
• BDBM223292
• InChI=1/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h11,13-14,19H,2-10,12H2,1H3,(H,20,21)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.7863	78.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8400	84.00%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9700	97.00%
OATP1B3 inhibitior	+	0.9619	96.19%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6971	69.71%
P-glycoprotein inhibitior	-	0.8341	83.41%
P-glycoprotein substrate	-	0.7605	76.05%
CYP3A4 substrate	-	0.6133	61.33%
CYP2C9 substrate	-	0.6465	64.65%
CYP2D6 substrate	-	0.8942	89.42%
CYP3A4 inhibition	-	0.5124	51.24%
CYP2C9 inhibition	-	0.5462	54.62%
CYP2C19 inhibition	-	0.5307	53.07%
CYP2D6 inhibition	-	0.8090	80.90%
CYP1A2 inhibition	-	0.6221	62.21%
CYP2C8 inhibition	-	0.6531	65.31%
CYP inhibitory promiscuity	-	0.6119	61.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8034	80.34%
Carcinogenicity (trinary)	Non-required	0.7366	73.66%
Eye corrosion	-	0.9277	92.77%
Eye irritation	+	0.8985	89.85%
Skin irritation	+	0.6617	66.17%
Skin corrosion	-	0.6837	68.37%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6692	66.92%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.7072	70.72%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5782	57.82%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5418	54.18%
Acute Oral Toxicity (c)	II	0.7474	74.74%
Estrogen receptor binding	+	0.7833	78.33%
Androgen receptor binding	-	0.5878	58.78%
Thyroid receptor binding	+	0.8438	84.38%
Glucocorticoid receptor binding	-	0.4707	47.07%
Aromatase binding	-	0.6152	61.52%
PPAR gamma	+	0.9408	94.08%
Honey bee toxicity	-	0.9951	99.51%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5468	54.68%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.66%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.99%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	92.15%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.56%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.91%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.69%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.32%	93.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.82%	96.25%
CHEMBL1907	P15144	Aminopeptidase N	83.41%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.15%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.36%	93.99%

Plants that contains it

• Schistochila appendiculata

Cross-Links

• PubChem: 10946274
• LOTUS: LTS0202298
• wikiData: Q105147211