Aminopropylpyrroline

Details

• Internal ID: db7afe62-c2a8-4516-bb94-47be18c9367a
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: 3-(2,3-dihydropyrrol-1-yl)propan-1-amine
• SMILES (Canonical): C1CN(C=C1)CCCN
• SMILES (Isomeric): C1CN(C=C1)CCCN
• InChI: InChI=1S/C7H14N2/c8-4-3-7-9-5-1-2-6-9/h1,5H,2-4,6-8H2
• InChI Key: CJEDZZYFRNGSKM-UHFFFAOYSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄N₂
• Molecular Weight: 126.20 g/mol
• Exact Mass: 126.115698455 g/mol
• Topological Polar Surface Area (TPSA): 29.30 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• SCHEMBL3385324
• AKOS006362165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9734	97.34%
Caco-2	+	0.8160	81.60%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.8769	87.69%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.9764	97.64%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.9156	91.56%
P-glycoprotein inhibitior	-	0.9891	98.91%
P-glycoprotein substrate	-	0.7022	70.22%
CYP3A4 substrate	-	0.7260	72.60%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	+	0.5176	51.76%
CYP3A4 inhibition	-	0.9753	97.53%
CYP2C9 inhibition	-	0.9240	92.40%
CYP2C19 inhibition	-	0.8763	87.63%
CYP2D6 inhibition	-	0.8779	87.79%
CYP1A2 inhibition	-	0.8088	80.88%
CYP2C8 inhibition	-	0.9748	97.48%
CYP inhibitory promiscuity	-	0.8580	85.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5166	51.66%
Eye corrosion	+	0.9124	91.24%
Eye irritation	+	0.5294	52.94%
Skin irritation	+	0.5904	59.04%
Skin corrosion	+	0.7710	77.10%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5896	58.96%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5064	50.64%
skin sensitisation	-	0.8527	85.27%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8017	80.17%
Acute Oral Toxicity (c)	III	0.6301	63.01%
Estrogen receptor binding	-	0.9688	96.88%
Androgen receptor binding	-	0.9205	92.05%
Thyroid receptor binding	-	0.8496	84.96%
Glucocorticoid receptor binding	-	0.7803	78.03%
Aromatase binding	-	0.8651	86.51%
PPAR gamma	-	0.8695	86.95%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.7822	78.22%

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	96.39%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.06%	90.24%
CHEMBL2885	P07451	Carbonic anhydrase III	90.44%	87.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.52%	95.17%
CHEMBL4581	P52732	Kinesin-like protein 1	85.99%	93.18%
CHEMBL4208	P20618	Proteasome component C5	85.73%	90.00%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	84.77%	93.90%
CHEMBL3384	Q16512	Protein kinase N1	84.73%	80.71%
CHEMBL2581	P07339	Cathepsin D	81.89%	98.95%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 22011752
• LOTUS: LTS0060475
• wikiData: Q104960943