N,N-Dimethyl-L-tryptophan Hydrochloride

Details

• Internal ID: ed979a83-9616-4a42-a5f0-8b00d004fdf0
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
• IUPAC Name: (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C13H16N2O2/c1-15(2)12(13(16)17)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,7H2,1-2H3,(H,16,17)/t12-/m0/s1
• InChI Key: SOSHNYKNINOSTB-LBPRGKRZSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₂
• Molecular Weight: 232.28 g/mol
• Exact Mass: 232.121177757 g/mol
• Topological Polar Surface Area (TPSA): 56.30 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• SCHEMBL3855614

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.6472	64.72%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5477	54.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8609	86.09%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5627	56.27%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.8867	88.67%
CYP3A4 substrate	-	0.5083	50.83%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.4231	42.31%
CYP3A4 inhibition	-	0.8811	88.11%
CYP2C9 inhibition	-	0.9224	92.24%
CYP2C19 inhibition	-	0.9041	90.41%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.8120	81.20%
CYP2C8 inhibition	-	0.9398	93.98%
CYP inhibitory promiscuity	-	0.8995	89.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6805	68.05%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8720	87.20%
Skin irritation	-	0.7817	78.17%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5973	59.73%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5333	53.33%
skin sensitisation	-	0.8906	89.06%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8818	88.18%
Acute Oral Toxicity (c)	II	0.4323	43.23%
Estrogen receptor binding	-	0.7476	74.76%
Androgen receptor binding	-	0.7846	78.46%
Thyroid receptor binding	-	0.8077	80.77%
Glucocorticoid receptor binding	-	0.6801	68.01%
Aromatase binding	-	0.6362	63.62%
PPAR gamma	-	0.6592	65.92%
Honey bee toxicity	-	0.9368	93.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8549	85.49%
Fish aquatic toxicity	-	0.3774	37.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.77%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.27%	94.62%
CHEMBL1255126	O15151	Protein Mdm4	85.73%	90.20%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.51%	88.56%
CHEMBL3401	O75469	Pregnane X receptor	81.82%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.04%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13946332
• LOTUS: LTS0134457
• wikiData: Q105257141