Tricladin A

Details

• Internal ID: 88f00acf-0c20-4e5c-89c0-5849c75da6bf
• Taxonomy: Organoheterocyclic compounds > Azolines > Imidazolines > Imidazolinones
• IUPAC Name: 2-ethyl-2,5-dimethyl-3-(2-phenylethyl)imidazol-4-one
• SMILES (Canonical): CCC1(N=C(C(=O)N1CCC2=CC=CC=C2)C)C
• SMILES (Isomeric): CCC1(N=C(C(=O)N1CCC2=CC=CC=C2)C)C
• InChI: InChI=1S/C15H20N2O/c1-4-15(3)16-12(2)14(18)17(15)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3
• InChI Key: MFICYADGWDYTDB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.157563266 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.9488	94.88%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4333	43.33%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7463	74.63%
P-glycoprotein inhibitior	-	0.8972	89.72%
P-glycoprotein substrate	-	0.8274	82.74%
CYP3A4 substrate	-	0.5504	55.04%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8560	85.60%
CYP3A4 inhibition	-	0.6810	68.10%
CYP2C9 inhibition	-	0.6485	64.85%
CYP2C19 inhibition	-	0.5344	53.44%
CYP2D6 inhibition	-	0.7617	76.17%
CYP1A2 inhibition	-	0.6375	63.75%
CYP2C8 inhibition	-	0.8155	81.55%
CYP inhibitory promiscuity	-	0.7459	74.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6884	68.84%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.9790	97.90%
Skin irritation	-	0.7441	74.41%
Skin corrosion	-	0.7833	78.33%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7756	77.56%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8128	81.28%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7408	74.08%
Acute Oral Toxicity (c)	III	0.6696	66.96%
Estrogen receptor binding	-	0.5140	51.40%
Androgen receptor binding	+	0.5488	54.88%
Thyroid receptor binding	-	0.5980	59.80%
Glucocorticoid receptor binding	-	0.6713	67.13%
Aromatase binding	+	0.5362	53.62%
PPAR gamma	-	0.7844	78.44%
Honey bee toxicity	-	0.9110	91.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8464	84.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.81%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.84%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.43%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.81%	94.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.69%	93.99%
CHEMBL221	P23219	Cyclooxygenase-1	81.65%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.65%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.04%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584207
• LOTUS: LTS0093574
• wikiData: Q77280989