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Formylpyrrothine

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 7dd541a8-6043-43fa-9d04-6697a7dde89d
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
IUPAC Name N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)formamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H6N2O2S2/c1-9-4-2-12-13-6(4)5(7(9)11)8-3-10/h2-3H,1H3,(H,8,10)
InChI Key JSPVCJSCSHLERJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H6N2O2S2
Molecular Weight 214.30 g/mol
Exact Mass 213.98706979 g/mol
Topological Polar Surface Area (TPSA) 100.00 Ų
XlogP -0.60
Atomic LogP (AlogP) 1.18
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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RefChem:141316
N-(4-methyl-5-oxodithiolo(4,3-b)pyrrol-6-yl)formamide
CHEMBL1163541

2D Structure

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2D Structure of Formylpyrrothine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 + 0.8490 84.90%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.4722 47.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8974 89.74%
OATP1B3 inhibitior + 0.9444 94.44%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9470 94.70%
P-glycoprotein inhibitior - 0.9693 96.93%
P-glycoprotein substrate - 0.8921 89.21%
CYP3A4 substrate - 0.5508 55.08%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8889 88.89%
CYP3A4 inhibition - 0.6846 68.46%
CYP2C9 inhibition - 0.7728 77.28%
CYP2C19 inhibition - 0.6899 68.99%
CYP2D6 inhibition - 0.9039 90.39%
CYP1A2 inhibition + 0.5880 58.80%
CYP2C8 inhibition - 0.9650 96.50%
CYP inhibitory promiscuity - 0.8109 81.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5825 58.25%
Eye corrosion - 0.9723 97.23%
Eye irritation + 0.8344 83.44%
Skin irritation - 0.7518 75.18%
Skin corrosion - 0.8620 86.20%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7706 77.06%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8234 82.34%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5371 53.71%
Acute Oral Toxicity (c) III 0.6522 65.22%
Estrogen receptor binding - 0.6431 64.31%
Androgen receptor binding - 0.6776 67.76%
Thyroid receptor binding - 0.6410 64.10%
Glucocorticoid receptor binding + 0.5603 56.03%
Aromatase binding - 0.7688 76.88%
PPAR gamma - 0.7992 79.92%
Honey bee toxicity - 0.8729 87.29%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.6729 67.29%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.83% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.72% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 85.81% 95.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.37% 93.40%
CHEMBL4072 P07858 Cathepsin B 83.46% 93.67%
CHEMBL2916 O14746 Telomerase reverse transcriptase 81.30% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.72% 93.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.06% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 80.05% 94.73%

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 46848162
LOTUS LTS0217246
wikiData Q105134523