Albendazole Oxide

Details

• Internal ID: 1ff395e6-8120-488b-aa92-5c2dfa0c9673
• Taxonomy: Organoheterocyclic compounds > Benzimidazoles
• IUPAC Name: methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
• InChI: InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
• InChI Key: VXTGHWHFYNYFFV-UHFFFAOYSA-N
• Popularity: 501 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅N₃O₃S
• Molecular Weight: 281.33 g/mol
• Exact Mass: 281.08341252 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 54029-12-8
• Albendazole sulfoxide
• Ricobendazole
• Albendazole S-oxide
• Rycobendazole
• Albendazole oxyde
• Oxido de albendazol
• Rycoben
• (+-)-Albendazole sulfoxide
• Albendazolum oxidum
• methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
• DTXSID4057768
• RS 8852
• RS-8852
• Methyl 5-(propylsulfinyl)-2-benzimidazolecarbamate
• J39B52TV34
• RS8852
• DTXCID5031557
• CHEBI:16959
• RefChem:553266
• Albendazole-sulfoxide
• Albendazole EP Impurity B
• MFCD00797922
• Methyl (6-(propylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate
• methyl N-[5-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Carbamic acid, [5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester
• (+/-)-albendazole sulfoxide
• Ricobendazole; Albendazole oxide
• Carbamic acid, (5-propylsulfinyl)-1H-benzimidazol-2-yl)-, methyl ester
• Albendazole oxide (INN)
• 122063-20-1
• Albendazole-sulfoxide 100 microg/mL in Acetonitrile
• ALBENDAZOLE OXIDE [INN]
• Methyl [5-Propylsulphinyl)-1H-benzimidazol-2-yl]carbamate
• Albendazole oxyde [INN-French]
• Albendazolum oxidum [INN-Latin]
• Oxido de albendazol [INN-Spanish]
• Albendazole oxide [INN:BAN]
• UNII-J39B52TV34
• Methyl (5-propylsulfoxy)2-benzimidazolecarbamate
• Albendazole sulphoxide
• CHEMBL1665
• MLS006011133
• SCHEMBL321413
• orb1300825
• SCHEMBL1649240
• SCHEMBL29564405
• SCHEMBL30580728
• MSK5505
• Albendazole Oxide (Ricobendazole)
• Ricobendazole, >=98% (HPLC)
• ALBENDAZOLE SULFOXIDE [MI]
• HMS2090E05
• HMS3655E16
• HMS5080M13
• MSK5505-100AM
• MSK5505-1000AM
• Tox21_113873
• AC-016
• MSK5505-100M
• s1836
• AKOS015905725
• AKOS015961126
• AS-7013
• CCG-267255
• DB13871
• IA17259
• NCGC00253760-01
• NCGC00253760-02
• NCGC00386191-01
• HY-12785
• SMR004702911
• SY059511
• CAS-54029-12-8
• DB-052462
• A3316
• ALBENDAZOLE IMPURITY B [EP IMPURITY]
• CS-0012454
• NS00000010
• SW219539-1
• C02809
• D07106
• D81988
• AB01275491-01
• AB01275491_02
• 029A128
• F868962
• Methyl 5-(Propylsulfinyl)benzimidazole-2-carbamate
• SR-05000001502
• SR-05000001502-1
• Albendazole-sulfoxide Solution in Methanol, 100ug/mL
• BRD-A67060370-001-02-9
• Q27102154
• Albendazole sulfoxide, VETRANAL(TM), analytical standard
• Methoxy-N-[5-(propylsulfinyl)benzimidazol-2-yl]carboxamide
• methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate
• Methyl [5-(propylsulphinyl)-1Hbenzimidazol-2-yl]carbamate
• methyl N-(5-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
• Albendazole-sulfoxide 1000 microg/mL in Acetonitrile:Methanol
• methyl 5-(propylsulfinyl)-1H-benzo[d]imidazol-2-ylcarbamate
• Albendazole-sulfoxide Solution in Acetonitrile/Methanol, 1000ug/mL
• Albendazole-sulfoxide Solution in Acetonitrile/Methanol, 100ug/mL
• Methyl [5-(propane-1-sulfinyl)-1H-1,3-benzimidazol-2-yl]carbamate
• METHYL N-(5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YL)CARBAMATE
• [5-(Propylsulfinyl)-1H-benzimidazol-2-yl]carbamic acid, methyl ester
• Carbamicacid, [5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester
• METHYL (5-(PROPYLSULFINYL)-1H-BENZO(D)IMIDAZOL-2-YL)CARBAMATE
• methyl N-[6-(propane-1-sulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Carbamic acid, N-[5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester?
• 122063-21-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9732	97.32%
Caco-2	-	0.7677	76.77%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3590	35.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9305	93.05%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9172	91.72%
P-glycoprotein inhibitior	-	0.9084	90.84%
P-glycoprotein substrate	-	0.7083	70.83%
CYP3A4 substrate	+	0.5301	53.01%
CYP2C9 substrate	-	0.5856	58.56%
CYP2D6 substrate	-	0.7668	76.68%
CYP3A4 inhibition	-	0.8471	84.71%
CYP2C9 inhibition	-	0.6819	68.19%
CYP2C19 inhibition	-	0.6689	66.89%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	+	0.5749	57.49%
CYP2C8 inhibition	+	0.5439	54.39%
CYP inhibitory promiscuity	-	0.8859	88.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5530	55.30%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9625	96.25%
Skin irritation	-	0.7730	77.30%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4314	43.14%
Micronuclear	+	1.0000	100.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4648	46.48%
Acute Oral Toxicity (c)	III	0.6103	61.03%
Estrogen receptor binding	+	0.6011	60.11%
Androgen receptor binding	+	0.7459	74.59%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.8022	80.22%
Aromatase binding	+	0.7877	78.77%
PPAR gamma	-	0.5558	55.58%
Honey bee toxicity	-	0.9642	96.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9698	96.98%

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	98.31%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	93.03%	93.24%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	91.42%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.50%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.51%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.79%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.41%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.23%	94.00%
CHEMBL1781	P11387	DNA topoisomerase I	85.08%	97.00%
CHEMBL1952	P04818	Thymidylate synthase	84.33%	93.53%
CHEMBL2535	P11166	Glucose transporter	81.63%	98.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.15%	96.90%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.24%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 83969
• LOTUS: LTS0000136
• wikiData: Q27102154