N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]acetamide

Details

• Internal ID: 4dc8fd3e-ae95-4a4c-a643-e90557ed10d7
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]acetamide
• InChI: InChI=1S/C13H16N2O2/c1-9(17)15-11(8-16)6-10-7-14-13-5-3-2-4-12(10)13/h2-5,7,11,14,16H,6,8H2,1H3,(H,15,17)
• InChI Key: VCJZLHSIECUOIT-UHFFFAOYSA-N
• Popularity: 0 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): 65.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.5867	58.67%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5287	52.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.8041	80.41%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7561	75.61%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.6951	69.51%
CYP3A4 substrate	+	0.5273	52.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7956	79.56%
CYP3A4 inhibition	-	0.8378	83.78%
CYP2C9 inhibition	-	0.8739	87.39%
CYP2C19 inhibition	-	0.8295	82.95%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.5281	52.81%
CYP2C8 inhibition	-	0.9368	93.68%
CYP inhibitory promiscuity	-	0.8024	80.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7230	72.30%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9824	98.24%
Skin irritation	-	0.8139	81.39%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4471	44.71%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.5868	58.68%
skin sensitisation	-	0.9067	90.67%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5760	57.60%
Acute Oral Toxicity (c)	III	0.5769	57.69%
Estrogen receptor binding	-	0.4884	48.84%
Androgen receptor binding	-	0.7999	79.99%
Thyroid receptor binding	-	0.7624	76.24%
Glucocorticoid receptor binding	-	0.5666	56.66%
Aromatase binding	-	0.5589	55.89%
PPAR gamma	+	0.5842	58.42%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8149	81.49%
Fish aquatic toxicity	-	0.8347	83.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.09%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	91.30%	90.20%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.72%	83.10%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.36%	88.56%
CHEMBL2535	P11166	Glucose transporter	86.20%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	85.19%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	83.93%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.68%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.59%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.05%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15081195
• LOTUS: LTS0182624
• wikiData: Q105283745