(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)oxolane-3,4-diol

Details

• Internal ID: 8b12399a-083d-4aab-a8be-345da05695e5
• Taxonomy: Nucleosides, nucleotides, and analogues > Triazole ribonucleosides and ribonucleotides
• IUPAC Name: (2R,3S,4S,5R)-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)oxolane-3,4-diol
• SMILES (Canonical): C1=NN(C=N1)C2C(C(C(O2)CO)O)O
• SMILES (Isomeric): C1=NN(C=N1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
• InChI: InChI=1S/C7H11N3O4/c11-1-4-5(12)6(13)7(14-4)10-3-8-2-9-10/h2-7,11-13H,1H2/t4-,5-,6+,7-/m1/s1
• InChI Key: HZCAHMRRMINHDJ-MVIOUDGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁N₃O₄
• Molecular Weight: 201.18 g/mol
• Exact Mass: 201.07495584 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.11
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6579	65.79%
Caco-2	-	0.8551	85.51%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5398	53.98%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.9426	94.26%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9426	94.26%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.9791	97.91%
CYP3A4 substrate	-	0.6386	63.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.9386	93.86%
CYP2C9 inhibition	-	0.9192	91.92%
CYP2C19 inhibition	-	0.8930	89.30%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.8637	86.37%
CYP2C8 inhibition	-	0.9529	95.29%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5763	57.63%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9721	97.21%
Skin irritation	-	0.7583	75.83%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.7837	78.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5522	55.22%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5161	51.61%
skin sensitisation	-	0.8358	83.58%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6250	62.50%
Acute Oral Toxicity (c)	III	0.6826	68.26%
Estrogen receptor binding	-	0.8100	81.00%
Androgen receptor binding	-	0.4829	48.29%
Thyroid receptor binding	-	0.6015	60.15%
Glucocorticoid receptor binding	-	0.5651	56.51%
Aromatase binding	-	0.5492	54.92%
PPAR gamma	-	0.6041	60.41%
Honey bee toxicity	-	0.9026	90.26%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.9251	92.51%

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	96.05%	96.09%
CHEMBL3589	P55263	Adenosine kinase	95.88%	98.05%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.81%	98.46%
CHEMBL226	P30542	Adenosine A1 receptor	81.00%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139820021
• LOTUS: LTS0270277
• wikiData: Q105035601