2-(2-hydroxyethyl)-4-(3-hydroxypropyl)-6,7-dihydro-1Hcyclopenta[c]pyridine-1,5(2H)-dione

Details

• Internal ID: c06a548d-d07a-4e5c-9aaa-20b333780681
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 2-(2-hydroxyethyl)-4-(3-hydroxypropyl)-6,7-dihydrocyclopenta[c]pyridine-1,5-dione
• SMILES (Canonical): C1CC(=O)C2=C1C(=O)N(C=C2CCCO)CCO
• SMILES (Isomeric): C1CC(=O)C2=C1C(=O)N(C=C2CCCO)CCO
• InChI: InChI=1S/C13H17NO4/c15-6-1-2-9-8-14(5-7-16)13(18)10-3-4-11(17)12(9)10/h8,15-16H,1-7H2
• InChI Key: IORAOHPVBHPEMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.28 g/mol
• Exact Mass: 251.11575802 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.11
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6307	63.07%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7070	70.70%
BSEP inhibitior	-	0.7517	75.17%
P-glycoprotein inhibitior	-	0.9009	90.09%
P-glycoprotein substrate	-	0.8331	83.31%
CYP3A4 substrate	-	0.5387	53.87%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.7775	77.75%
CYP2C9 inhibition	-	0.7669	76.69%
CYP2C19 inhibition	-	0.8324	83.24%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.6767	67.67%
CYP2C8 inhibition	-	0.9019	90.19%
CYP inhibitory promiscuity	-	0.6448	64.48%
UGT catelyzed	-	0.7638	76.38%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6569	65.69%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.5566	55.66%
Skin irritation	-	0.7934	79.34%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5578	55.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7138	71.38%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6358	63.58%
skin sensitisation	-	0.9126	91.26%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.6757	67.57%
Estrogen receptor binding	-	0.5744	57.44%
Androgen receptor binding	-	0.5179	51.79%
Thyroid receptor binding	-	0.5827	58.27%
Glucocorticoid receptor binding	+	0.5489	54.89%
Aromatase binding	-	0.8504	85.04%
PPAR gamma	+	0.7557	75.57%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9317	93.17%

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	96.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.65%	93.99%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.62%	96.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.15%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.04%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.50%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.37%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.95%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588401
• LOTUS: LTS0178197
• wikiData: Q104168973