Propiin

Details

• Internal ID: 64a04ad0-fdc8-41af-8e22-e13e1afa2d3f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2R)-2-azaniumyl-3-propylsulfinylpropanoate
• SMILES (Canonical): CCCS(=O)CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCCS(=O)C[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1
• InChI Key: JZKMSAGUCSIIAH-ITZCMCNPSA-N
• Popularity: 149 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₃S
• Molecular Weight: 179.24 g/mol
• Exact Mass: 179.06161445 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8040	80.40%
Caco-2	-	0.6525	65.25%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5660	56.60%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9239	92.39%
P-glycoprotein inhibitior	-	0.9799	97.99%
P-glycoprotein substrate	-	0.8831	88.31%
CYP3A4 substrate	-	0.6495	64.95%
CYP2C9 substrate	-	0.5947	59.47%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	-	0.9012	90.12%
CYP2C9 inhibition	-	0.8184	81.84%
CYP2C19 inhibition	-	0.7817	78.17%
CYP2D6 inhibition	-	0.8869	88.69%
CYP1A2 inhibition	-	0.7147	71.47%
CYP2C8 inhibition	-	0.9533	95.33%
CYP inhibitory promiscuity	-	0.9498	94.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5712	57.12%
Carcinogenicity (trinary)	Non-required	0.6138	61.38%
Eye corrosion	-	0.9027	90.27%
Eye irritation	-	0.8622	86.22%
Skin irritation	-	0.7314	73.14%
Skin corrosion	-	0.8671	86.71%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7876	78.76%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.5550	55.50%
skin sensitisation	-	0.8405	84.05%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7427	74.27%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4688	46.88%
Acute Oral Toxicity (c)	III	0.5584	55.84%
Estrogen receptor binding	-	0.9533	95.33%
Androgen receptor binding	-	0.8272	82.72%
Thyroid receptor binding	-	0.8870	88.70%
Glucocorticoid receptor binding	-	0.8028	80.28%
Aromatase binding	-	0.8737	87.37%
PPAR gamma	-	0.7167	71.67%
Honey bee toxicity	-	0.9323	93.23%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.6666	66.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.73%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.02%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.21%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.01%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.49%	99.17%

Plants that contains it

• Allium cepa
• Allium sativum

Cross-Links

• PubChem: 91819955
• NPASS: NPC210587