R-N-Dmat

Details

• Internal ID: e123ad46-f9bc-4958-a68c-d4a54bba746c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: (2S)-2-amino-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoic acid
• InChI: InChI=1S/C16H20N2O2/c1-4-16(2,3)18-10-11(9-13(17)15(19)20)12-7-5-6-8-14(12)18/h4-8,10,13H,1,9,17H2,2-3H3,(H,19,20)/t13-/m0/s1
• InChI Key: LOCNLUOBLWSOIZ-ZDUSSCGKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₂
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.152477885 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEBI:219911
• (2S)-2-amino-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.5320	53.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4716	47.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7317	73.17%
BSEP inhibitior	-	0.6585	65.85%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.8502	85.02%
CYP3A4 substrate	-	0.5246	52.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7781	77.81%
CYP3A4 inhibition	-	0.7192	71.92%
CYP2C9 inhibition	-	0.8338	83.38%
CYP2C19 inhibition	-	0.7981	79.81%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.7574	75.74%
CYP2C8 inhibition	-	0.6913	69.13%
CYP inhibitory promiscuity	-	0.8395	83.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8130	81.30%
Carcinogenicity (trinary)	Non-required	0.5626	56.26%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9733	97.33%
Skin irritation	-	0.7806	78.06%
Skin corrosion	-	0.9179	91.79%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	+	0.7274	72.74%
Hepatotoxicity	+	0.6664	66.64%
skin sensitisation	-	0.8261	82.61%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8616	86.16%
Acute Oral Toxicity (c)	III	0.4690	46.90%
Estrogen receptor binding	-	0.5527	55.27%
Androgen receptor binding	-	0.5296	52.96%
Thyroid receptor binding	-	0.5950	59.50%
Glucocorticoid receptor binding	+	0.6142	61.42%
Aromatase binding	+	0.5988	59.88%
PPAR gamma	+	0.6018	60.18%
Honey bee toxicity	-	0.9482	94.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8675	86.75%

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	97.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.12%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.92%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.28%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	83.17%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.87%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22216483
• LOTUS: LTS0264421
• wikiData: Q105154641