Clostrindolin

Details

• Internal ID: a0d8c15e-9684-4074-b821-e7aa3ee2234d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 5-hydroxy-3-(1H-indol-3-yl)-6-methylpyran-2-one
• InChI: InChI=1S/C14H11NO3/c1-8-13(16)6-10(14(17)18-8)11-7-15-12-5-3-2-4-9(11)12/h2-7,15-16H,1H3
• InChI Key: STDSWUGHNCYCJZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₃
• Molecular Weight: 241.24 g/mol
• Exact Mass: 241.07389321 g/mol
• Topological Polar Surface Area (TPSA): 62.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.5705	57.05%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7931	79.31%
OATP2B1 inhibitior	-	0.8648	86.48%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9174	91.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6505	65.05%
P-glycoprotein inhibitior	-	0.8781	87.81%
P-glycoprotein substrate	-	0.9096	90.96%
CYP3A4 substrate	+	0.5516	55.16%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.7314	73.14%
CYP2C9 inhibition	+	0.5222	52.22%
CYP2C19 inhibition	+	0.6715	67.15%
CYP2D6 inhibition	-	0.7760	77.60%
CYP1A2 inhibition	+	0.8556	85.56%
CYP2C8 inhibition	-	0.6386	63.86%
CYP inhibitory promiscuity	+	0.6480	64.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4977	49.77%
Eye corrosion	-	0.9958	99.58%
Eye irritation	-	0.7631	76.31%
Skin irritation	-	0.7584	75.84%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6346	63.46%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8592	85.92%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7293	72.93%
Acute Oral Toxicity (c)	II	0.4266	42.66%
Estrogen receptor binding	+	0.8549	85.49%
Androgen receptor binding	+	0.6751	67.51%
Thyroid receptor binding	+	0.6934	69.34%
Glucocorticoid receptor binding	+	0.9705	97.05%
Aromatase binding	+	0.8848	88.48%
PPAR gamma	+	0.8893	88.93%
Honey bee toxicity	-	0.9465	94.65%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7661	76.61%

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	98.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.66%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.45%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.01%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.95%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.01%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.41%	93.65%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.22%	93.99%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	86.60%	98.21%
CHEMBL2535	P11166	Glucose transporter	86.39%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.39%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.07%	93.03%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.48%	96.39%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.42%	99.15%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.79%	92.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.64%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682277
• LOTUS: LTS0091311
• wikiData: Q105260176