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Pyrocoll

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 5a90bc6c-440f-4058-a795-650375610263
Taxonomy Organoheterocyclic compounds > Pyrrolopyrazines
IUPAC Name 1,7-diazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H6N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h1-6H
InChI Key USCZWOZHDDOBHQ-UHFFFAOYSA-N
Popularity 28 references in papers

Physical and Chemical Properties

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Molecular Formula C10H6N2O2
Molecular Weight 186.17 g/mol
Exact Mass 186.042927438 g/mol
Topological Polar Surface Area (TPSA) 44.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.35
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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484-73-1
1,7-diazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
XX87IX52NI
5H,10H-Dipyrrolo(1,2-a:1',2'-d)pyrazine-5,10-dione
1,7-diazatricyclo[7.3.0.0?,?]dodeca-3,5,9,11-tetraene-2,8-dione
UNII-XX87IX52NI
SCHEMBL14088768
CHEBI:172429
DTXSID801319137
AKOS040754920
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pyrocoll

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 + 0.7953 79.53%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8429 84.29%
Subcellular localzation Mitochondria 0.7609 76.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9733 97.33%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9484 94.84%
BSEP inhibitior - 0.8955 89.55%
P-glycoprotein inhibitior - 0.9391 93.91%
P-glycoprotein substrate - 0.9919 99.19%
CYP3A4 substrate - 0.7240 72.40%
CYP2C9 substrate - 0.8120 81.20%
CYP2D6 substrate - 0.8454 84.54%
CYP3A4 inhibition - 0.8905 89.05%
CYP2C9 inhibition - 0.9395 93.95%
CYP2C19 inhibition - 0.9078 90.78%
CYP2D6 inhibition - 0.9130 91.30%
CYP1A2 inhibition + 0.6003 60.03%
CYP2C8 inhibition - 0.9911 99.11%
CYP inhibitory promiscuity - 0.9238 92.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9423 94.23%
Carcinogenicity (trinary) Non-required 0.6669 66.69%
Eye corrosion - 0.9521 95.21%
Eye irritation + 0.9764 97.64%
Skin irritation - 0.7254 72.54%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8054 80.54%
Micronuclear + 0.7359 73.59%
Hepatotoxicity + 0.9159 91.59%
skin sensitisation - 0.8810 88.10%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6839 68.39%
Acute Oral Toxicity (c) III 0.5438 54.38%
Estrogen receptor binding + 0.5794 57.94%
Androgen receptor binding - 0.7231 72.31%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding - 0.5357 53.57%
Aromatase binding - 0.4926 49.26%
PPAR gamma - 0.6177 61.77%
Honey bee toxicity - 0.9549 95.49%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.7520 75.20%

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 89.48% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.80% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.43% 86.33%
CHEMBL1978 P11511 Cytochrome P450 19A1 81.03% 91.76%

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.
Salvia divinorum

Cross-Links

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PubChem 10241527
LOTUS LTS0063994
wikiData Q77279538