Phyllanthimide

Details

• Internal ID: 875621c4-0710-4bc2-b166-7772243e4eec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3-(dimethylamino)-1-(2-phenylethyl)piperidine-2,6-dione
• InChI: InChI=1S/C15H20N2O2/c1-16(2)13-8-9-14(18)17(15(13)19)11-10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
• InChI Key: ALIBGDLGPQIBDM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₂
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.152477885 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 116174-65-3
• 3-(dimethylamino)-1-(2-phenylethyl)piperidine-2,6-dione
• DTXSID90921952
• 2,6-Piperidinedione, 3-(dimethylamino)-1-(2-phenylethyl)-, (+-)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9421	94.21%
Caco-2	+	0.9388	93.88%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7873	78.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.5965	59.65%
P-glycoprotein inhibitior	-	0.8620	86.20%
P-glycoprotein substrate	-	0.6706	67.06%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5193	51.93%
CYP3A4 inhibition	-	0.9004	90.04%
CYP2C9 inhibition	-	0.8731	87.31%
CYP2C19 inhibition	-	0.7540	75.40%
CYP2D6 inhibition	-	0.8541	85.41%
CYP1A2 inhibition	-	0.8665	86.65%
CYP2C8 inhibition	-	0.9662	96.62%
CYP inhibitory promiscuity	-	0.8962	89.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6578	65.78%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9850	98.50%
Skin irritation	-	0.7550	75.50%
Skin corrosion	-	0.8825	88.25%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7072	70.72%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7690	76.90%
skin sensitisation	-	0.9063	90.63%
Respiratory toxicity	+	0.9667	96.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8036	80.36%
Acute Oral Toxicity (c)	III	0.7673	76.73%
Estrogen receptor binding	-	0.7882	78.82%
Androgen receptor binding	+	0.5535	55.35%
Thyroid receptor binding	-	0.8073	80.73%
Glucocorticoid receptor binding	+	0.5434	54.34%
Aromatase binding	-	0.5841	58.41%
PPAR gamma	-	0.8164	81.64%
Honey bee toxicity	-	0.9198	91.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.5345	53.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.09%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	91.59%	96.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.61%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.36%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.60%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.18%	97.25%

Plants that contains it

• Phyllanthus sellowianus

Cross-Links

• PubChem: 196721
• LOTUS: LTS0048472
• wikiData: Q82895139