1-(tetrazol-2-yl)ethanone - Compound Card

1-(tetrazol-2-yl)ethanone

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1-(tetrazol-2-yl)ethanone

Structure
Zoomed Structure
  • Family: Plantae - Cannabaceae
  • Kingdom: Plantae
  • Class: Azole
Canonical Smiles CC(=O)n1nncn1
InChI InChI=1S/C3H4N4O/c1-3(8)7-5-2-4-6-7/h2H,1H3
InChIKey KSGXBLJZEZISTI-UHFFFAOYSA-N
Formula C3H4N4O
HBA 5
HBD 0
MW 112.09
Rotatable Bonds 0
TPSA 60.67
LogP -0.67
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 8
Formal Charge 0
Fraction CSP3 0.33
Exact Mass 112.04
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Celtis africana Cannabaceae Plantae 266494

Showing of synonyms

  • Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
Pubchem: 536643

No compound-protein relationship available.

Structure

SMILES: c1nn[nH]n1

Level: 0

Mol. Weight: 112.09 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.54
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.84
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.14
Plasma Protein Binding
15.95
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.28
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.32
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.97
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.94
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
1.71
Rat (Acute)
2.4
Rat (Chronic Oral)
1.5
Fathead Minnow
3.13
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
189.48
Hydration Free Energy
-8.8
Log(D) at pH=7.4
-1.02
Log(P)
-0.53
Log S
-0.47
Log(Vapor Pressure)
-2.44
Melting Point
103.89
pKa Acid
5.57
pKa Basic
-1.58
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8649
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7946
Peroxidase C1A P00433 PER1A_ARMRU Armoracia rusticana 2 0.7931
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7798
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7692
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7682
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7661
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7637
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7622
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7612
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7581
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7560
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7548
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7518
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7512
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7488
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7488
RIO-type serine/threonine-protein kinase Rio1 O28471 RIO1_ARCFU Archaeoglobus fulgidus 2 0.7475
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7467
Putative FAD-dependent oxygenase EncM Q9KHK2 Q9KHK2_9ACTN Streptomyces maritimus 2 0.7466
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7463
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 2 0.7457
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7457
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7443
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7432
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7427
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7427
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 2 0.7418
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7415
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7407
3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase O33877 FABA_PSEAE Pseudomonas aeruginosa 2 0.7401
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7398
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7386
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7378
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7376
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 2 0.7371
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7357
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7355
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 2 0.7355
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7342
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7333
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7326
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7319
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7317
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7315
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7314
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7311
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 2 0.7307
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7288
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7284
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 2 0.7283
Catalase-peroxidase Q3JNW6 KATG_BURP1 Burkholderia pseudomallei 2 0.7280
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7277
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7273
Myosin heavy chain kinase A P42527 MHCKA_DICDI Dictyostelium discoideum 2 0.7271
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 2 0.7269
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7261
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7260
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7252
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 2 0.7248
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7228
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7215
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 2 0.7213
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7203
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase P47229 BPHD_PARXL Paraburkholderia xenovorans 2 0.7198
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7182
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7178
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7172
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7171
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7165
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7163
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7162
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 2 0.7159
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7156
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7155
L-lactate dehydrogenase (cytochrome) P00175 CYB2_YEAST Saccharomyces cerevisiae 2 0.7154
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7150
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7149
7,8-dihydroneopterin aldolase J7VEZ6 J7VEZ6_BACCE Bacillus cereus BAG3X2-1 2 0.7148
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7147
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 2 0.7141
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 2 0.7140
Protein mono-ADP-ribosyltransferase PARP14 Q460N5 PAR14_HUMAN Homo sapiens 2 0.7138
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7134
Protein mono-ADP-ribosyltransferase PARP10 Q53GL7 PAR10_HUMAN Homo sapiens 2 0.7129
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7128
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7128
Protein mono-ADP-ribosyltransferase PARP14 Q460N5 PAR14_HUMAN Homo sapiens 2 0.7115
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7108
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7108
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7092
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 2 0.7092
Nicotinamide phosphoribosyltransferase P43490 NAMPT_HUMAN Homo sapiens 2 0.7092
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 2 0.7090
Biotin carboxylase P43873 ACCC_HAEIN Haemophilus influenzae 2 0.7087
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7080
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7068
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7063
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7057
cAMP-dependent protein kinase catalytic subunit alpha P05132 KAPCA_MOUSE Mus musculus 2 0.7049
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7045
Lethal factor P15917 LEF_BACAN Bacillus anthracis 2 0.7035
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7021
LL-diaminopimelate aminotransferase, chloroplastic Q93ZN9 DAPAT_ARATH Arabidopsis thaliana 2 0.7021
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7020
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7010
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7009
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7009

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