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Creatininase

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 21b27492-e5c0-420f-865e-49a475f08323
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name icosa-4,16-dien-1,19-diyne-3,18-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,15-22H,5-14H2
InChI Key JVVMUHJDTNMVHZ-UHFFFAOYSA-N
Popularity 82 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 5.40
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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1621274-13-2
9025-13-2

2D Structure

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2D Structure of Creatininase

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9586 95.86%
Caco-2 + 0.5097 50.97%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5171 51.71%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9078 90.78%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4671 46.71%
P-glycoprotein inhibitior - 0.6933 69.33%
P-glycoprotein substrate - 0.9751 97.51%
CYP3A4 substrate - 0.6965 69.65%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.7059 70.59%
CYP3A4 inhibition - 0.8675 86.75%
CYP2C9 inhibition - 0.7073 70.73%
CYP2C19 inhibition - 0.8378 83.78%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.6135 61.35%
CYP2C8 inhibition - 0.9475 94.75%
CYP inhibitory promiscuity - 0.5258 52.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5405 54.05%
Eye corrosion + 0.9050 90.50%
Eye irritation - 0.8823 88.23%
Skin irritation + 0.6030 60.30%
Skin corrosion - 0.5844 58.44%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7339 73.39%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5213 52.13%
skin sensitisation + 0.7441 74.41%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.8444 84.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7075 70.75%
Acute Oral Toxicity (c) III 0.6172 61.72%
Estrogen receptor binding + 0.6803 68.03%
Androgen receptor binding - 0.8619 86.19%
Thyroid receptor binding + 0.6932 69.32%
Glucocorticoid receptor binding - 0.5107 51.07%
Aromatase binding - 0.6036 60.36%
PPAR gamma + 0.7272 72.72%
Honey bee toxicity - 0.8896 88.96%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.3910 39.10%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.01% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.92% 99.17%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.92% 92.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.92% 96.09%
CHEMBL2581 P07339 Cathepsin D 84.56% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.56% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.63% 97.21%

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 78168069
LOTUS LTS0202442
wikiData Q105135988