Clitidine

Details

• Internal ID: abc0c913-ca23-4785-b8e1-60c71ae39f6f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyridine-3-carboxylic acid
• InChI: InChI=1S/C11H14N2O6/c12-6-1-2-13(3-5(6)11(17)18)10-9(16)8(15)7(4-14)19-10/h1-3,7-10,12,14-16H,4H2,(H,17,18)/t7-,8-,9-,10-/m1/s1
• InChI Key: FYEBWHCXONMZDU-ZYUZMQFOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₆
• Molecular Weight: 270.24 g/mol
• Exact Mass: 270.08518617 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.72
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

• Chrytidine
• 63592-84-7
• 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyridine-3-carboxylic acid
• DTXSID50979813
• CHEBI:133925
• C19977
• 4-Imino-1-pentofuranosyl-1,4-dihydropyridine-3-carboxylic acid
• 4-imino-1-beta-ribofuranosyl-1,4-dihydro-3-pyridinecarboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9417	94.17%
Caco-2	-	0.9110	91.10%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4015	40.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9496	94.96%
P-glycoprotein inhibitior	-	0.9294	92.94%
P-glycoprotein substrate	-	0.9405	94.05%
CYP3A4 substrate	-	0.6284	62.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8842	88.42%
CYP3A4 inhibition	-	0.9193	91.93%
CYP2C9 inhibition	-	0.9134	91.34%
CYP2C19 inhibition	-	0.9067	90.67%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.8486	84.86%
CYP2C8 inhibition	-	0.9081	90.81%
CYP inhibitory promiscuity	-	0.9259	92.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9446	94.46%
Skin irritation	-	0.7883	78.83%
Skin corrosion	-	0.9430	94.30%
Ames mutagenesis	-	0.5823	58.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.6489	64.89%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.5741	57.41%
skin sensitisation	-	0.8302	83.02%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5450	54.50%
Acute Oral Toxicity (c)	III	0.5903	59.03%
Estrogen receptor binding	-	0.7641	76.41%
Androgen receptor binding	-	0.6148	61.48%
Thyroid receptor binding	-	0.6426	64.26%
Glucocorticoid receptor binding	-	0.7715	77.15%
Aromatase binding	-	0.5649	56.49%
PPAR gamma	+	0.7090	70.90%
Honey bee toxicity	-	0.9106	91.06%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7406	74.06%

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	97.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.35%	93.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.67%	81.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.59%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.60%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 182378
• LOTUS: LTS0218999
• wikiData: Q82965538