Lansai F

Details

• Internal ID: 782da2b7-eb23-4eae-9fa7-29028cf74074
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 6-benzylidene-4-methylpiperazine-2,3,5-trione
• InChI: InChI=1S/C12H10N2O3/c1-14-11(16)9(13-10(15)12(14)17)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,15)
• InChI Key: BZCDIKDSNZMXTO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀N₂O₃
• Molecular Weight: 230.22 g/mol
• Exact Mass: 230.06914219 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9746	97.46%
Caco-2	+	0.8764	87.64%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7459	74.59%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8818	88.18%
BSEP inhibitior	-	0.7388	73.88%
P-glycoprotein inhibitior	-	0.9611	96.11%
P-glycoprotein substrate	-	0.9356	93.56%
CYP3A4 substrate	-	0.6376	63.76%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.6791	67.91%
CYP2C9 inhibition	-	0.8549	85.49%
CYP2C19 inhibition	-	0.8088	80.88%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	-	0.7451	74.51%
CYP2C8 inhibition	-	0.9414	94.14%
CYP inhibitory promiscuity	-	0.7648	76.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5755	57.55%
Eye corrosion	-	0.9674	96.74%
Eye irritation	-	0.8270	82.70%
Skin irritation	-	0.7479	74.79%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.7828	78.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6351	63.51%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8879	88.79%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6930	69.30%
Nephrotoxicity	+	0.5336	53.36%
Acute Oral Toxicity (c)	III	0.6706	67.06%
Estrogen receptor binding	+	0.6217	62.17%
Androgen receptor binding	+	0.6360	63.60%
Thyroid receptor binding	-	0.4939	49.39%
Glucocorticoid receptor binding	+	0.6747	67.47%
Aromatase binding	+	0.8067	80.67%
PPAR gamma	-	0.7018	70.18%
Honey bee toxicity	-	0.9341	93.41%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	-	0.6286	62.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.05%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.79%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.60%	94.62%
CHEMBL3524	P56524	Histone deacetylase 4	82.51%	92.97%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.53%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.73%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682900
• LOTUS: LTS0074338
• wikiData: Q104950349