3-hydroxy-3-(2'-aminophenyl)-N-methyl-2 pyrrolidone

Details

• Internal ID: 71052804-f315-42ee-b030-f9317aed4762
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
• IUPAC Name: 3-(2-aminophenyl)-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES (Canonical): CN1CCC(C1=O)(C2=CC=CC=C2N)O
• SMILES (Isomeric): CN1CCC(C1=O)(C2=CC=CC=C2N)O
• InChI: InChI=1S/C11H14N2O2/c1-13-7-6-11(15,10(13)14)8-4-2-3-5-9(8)12/h2-5,15H,6-7,12H2,1H3
• InChI Key: NCEOLGAELZDDIE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₂
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.105527694 g/mol
• Topological Polar Surface Area (TPSA): 66.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8730	87.30%
Caco-2	+	0.7858	78.58%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4706	47.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9549	95.49%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8670	86.70%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.8242	82.42%
CYP3A4 substrate	-	0.5427	54.27%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	+	0.3591	35.91%
CYP3A4 inhibition	-	0.8100	81.00%
CYP2C9 inhibition	-	0.8017	80.17%
CYP2C19 inhibition	-	0.7816	78.16%
CYP2D6 inhibition	-	0.7823	78.23%
CYP1A2 inhibition	-	0.7584	75.84%
CYP2C8 inhibition	-	0.9917	99.17%
CYP inhibitory promiscuity	-	0.9355	93.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6404	64.04%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9177	91.77%
Skin irritation	-	0.7603	76.03%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7412	74.12%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5710	57.10%
skin sensitisation	-	0.8473	84.73%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5600	56.00%
Acute Oral Toxicity (c)	III	0.5733	57.33%
Estrogen receptor binding	-	0.6539	65.39%
Androgen receptor binding	+	0.5748	57.48%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6298	62.98%
Aromatase binding	-	0.7077	70.77%
PPAR gamma	-	0.5768	57.68%
Honey bee toxicity	-	0.9698	96.98%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.8127	81.27%

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	96.71%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL4208	P20618	Proteasome component C5	94.51%	90.00%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.24%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	88.96%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.78%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.43%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.45%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.65%	93.65%

Plants that contains it

• Arundo donax

Cross-Links

• PubChem: 21627948
• LOTUS: LTS0117411
• wikiData: Q105177154