Thymidine-3-thioamine

Details

• Internal ID: 59a7fa2c-5776-4635-b1eb-cde3fd81200e
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleosides > Pyrimidine 2-deoxyribonucleosides
• IUPAC Name: 3-aminosulfanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• InChI: InChI=1S/C10H15N3O5S/c1-5-3-12(10(17)13(19-11)9(5)16)8-2-6(15)7(4-14)18-8/h3,6-8,14-15H,2,4,11H2,1H3/t6-,7+,8+/m0/s1
• InChI Key: VODDWSWDQZIQIV-XLPZGREQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₃O₅S
• Molecular Weight: 289.31 g/mol
• Exact Mass: 289.07324176 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.67
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7485	74.85%
Caco-2	-	0.8972	89.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5022	50.22%
OATP2B1 inhibitior	-	0.8658	86.58%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9686	96.86%
P-glycoprotein inhibitior	-	0.9031	90.31%
P-glycoprotein substrate	-	0.8736	87.36%
CYP3A4 substrate	+	0.5268	52.68%
CYP2C9 substrate	-	0.6050	60.50%
CYP2D6 substrate	-	0.8453	84.53%
CYP3A4 inhibition	-	0.6729	67.29%
CYP2C9 inhibition	-	0.8179	81.79%
CYP2C19 inhibition	-	0.8063	80.63%
CYP2D6 inhibition	-	0.8832	88.32%
CYP1A2 inhibition	-	0.8611	86.11%
CYP2C8 inhibition	-	0.9196	91.96%
CYP inhibitory promiscuity	-	0.9154	91.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4689	46.89%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.9693	96.93%
Skin irritation	-	0.7854	78.54%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5530	55.30%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.6028	60.28%
skin sensitisation	-	0.8605	86.05%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6548	65.48%
Acute Oral Toxicity (c)	III	0.5738	57.38%
Estrogen receptor binding	+	0.6192	61.92%
Androgen receptor binding	-	0.4811	48.11%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	-	0.4945	49.45%
Aromatase binding	-	0.6589	65.89%
PPAR gamma	+	0.7406	74.06%
Honey bee toxicity	-	0.8619	86.19%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7100	71.00%

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	97.80%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.05%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.95%	85.14%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	89.11%	98.46%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.46%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	82.72%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.01%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683075
• LOTUS: LTS0144651
• wikiData: Q105290124