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1,3-Dimethyluracil

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 12dbdf7f-3e17-43bc-ad69-8e51fc49f153
Taxonomy Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones
IUPAC Name 1,3-dimethylpyrimidine-2,4-dione
SMILES (Canonical) CN1C=CC(=O)N(C1=O)C
SMILES (Isomeric) CN1C=CC(=O)N(C1=O)C
InChI InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
InChI Key JSDBKAHWADVXFU-UHFFFAOYSA-N
Popularity 200 references in papers

Physical and Chemical Properties

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Molecular Formula C6H8N2O2
Molecular Weight 140.14 g/mol
Exact Mass 140.058577502 g/mol
Topological Polar Surface Area (TPSA) 40.60 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.92
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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874-14-6
N,N'-Dimethyluracil
1,3-dimethylpyrimidine-2,4(1H,3H)-dione
N1,N3-Dimethyluracil
2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-
Uracil, 1,3-dimethyl-
2,4-Dihydroxy-1,3-dimethylpyrimidine
1,3-dimethylpyrimidine-2,4-dione
1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
1,3-Dimethyl-2,4(1H,3H)-pyrimidinedione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1,3-Dimethyluracil

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9764 97.64%
Caco-2 + 0.8011 80.11%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8714 87.14%
Subcellular localzation Mitochondria 0.8532 85.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9666 96.66%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9589 95.89%
P-glycoprotein inhibitior - 0.9757 97.57%
P-glycoprotein substrate - 0.9725 97.25%
CYP3A4 substrate - 0.7000 70.00%
CYP2C9 substrate - 0.5670 56.70%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.9851 98.51%
CYP2C9 inhibition - 0.9250 92.50%
CYP2C19 inhibition - 0.9816 98.16%
CYP2D6 inhibition - 0.9764 97.64%
CYP1A2 inhibition - 0.9659 96.59%
CYP2C8 inhibition - 0.9961 99.61%
CYP inhibitory promiscuity - 0.9913 99.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6137 61.37%
Eye corrosion - 0.9686 96.86%
Eye irritation + 0.6098 60.98%
Skin irritation - 0.7557 75.57%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7364 73.64%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation - 0.9202 92.02%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.6618 66.18%
Acute Oral Toxicity (c) III 0.4338 43.38%
Estrogen receptor binding - 0.9403 94.03%
Androgen receptor binding - 0.6263 62.63%
Thyroid receptor binding - 0.8357 83.57%
Glucocorticoid receptor binding - 0.8400 84.00%
Aromatase binding - 0.8641 86.41%
PPAR gamma - 0.8847 88.47%
Honey bee toxicity - 0.9670 96.70%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity - 0.8766 87.66%

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 93.46% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.03% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.93% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.33% 93.65%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 70122
LOTUS LTS0106615
wikiData Q27144888