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2-Formyloxymethylclavam

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID f6c94925-3f83-4594-81a4-09a994d8e29b
Taxonomy Organoheterocyclic compounds > Lactams > Beta lactams > Clavams
IUPAC Name [(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]methyl formate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1
InChI Key CFRVNACMJWVDID-VDTYLAMSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H9NO4
Molecular Weight 171.15 g/mol
Exact Mass 171.05315777 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.88
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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RefChem:87205
GlyTouCan:G87026SG
G87026SG
((3R,5S)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptan-3-yl)methyl formate
CHEBI:81025
C17356
Q27154983

2D Structure

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2D Structure of 2-Formyloxymethylclavam

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9013 90.13%
Caco-2 + 0.6082 60.82%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4685 46.85%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9473 94.73%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9155 91.55%
P-glycoprotein inhibitior - 0.9818 98.18%
P-glycoprotein substrate - 0.9148 91.48%
CYP3A4 substrate - 0.5646 56.46%
CYP2C9 substrate - 0.7919 79.19%
CYP2D6 substrate - 0.8200 82.00%
CYP3A4 inhibition - 0.9293 92.93%
CYP2C9 inhibition - 0.8425 84.25%
CYP2C19 inhibition - 0.7873 78.73%
CYP2D6 inhibition - 0.8983 89.83%
CYP1A2 inhibition - 0.8292 82.92%
CYP2C8 inhibition - 0.9744 97.44%
CYP inhibitory promiscuity - 0.9377 93.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4965 49.65%
Eye corrosion - 0.9709 97.09%
Eye irritation + 0.7760 77.60%
Skin irritation - 0.7745 77.45%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6223 62.23%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6709 67.09%
skin sensitisation - 0.8822 88.22%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.8230 82.30%
Acute Oral Toxicity (c) III 0.5828 58.28%
Estrogen receptor binding - 0.6367 63.67%
Androgen receptor binding - 0.7094 70.94%
Thyroid receptor binding - 0.8293 82.93%
Glucocorticoid receptor binding - 0.7545 75.45%
Aromatase binding - 0.6563 65.63%
PPAR gamma - 0.5627 56.27%
Honey bee toxicity - 0.8947 89.47%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.7835 78.35%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 88.44% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.09% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.51% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.28% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.40% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.10% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 46173888
LOTUS LTS0126215
wikiData Q27154983