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Bis(aminopropyl)cadaverine

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 d3880be8-53fc-4858-b68c-8ef15cbca21f
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
IUPAC Name N',N'-bis(3-aminopropyl)pentane-1,5-diamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H28N4/c12-6-2-1-3-9-15(10-4-7-13)11-5-8-14/h1-14H2
InChI Key PTZGXPPKZDPKNJ-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C11H28N4
Molecular Weight 216.37 g/mol
Exact Mass 216.23139691 g/mol
Topological Polar Surface Area (TPSA) 81.30 Ų
XlogP -0.80
Atomic LogP (AlogP) 0.12
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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SCHEMBL560600

2D Structure

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2D Structure of Bis(aminopropyl)cadaverine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8254 82.54%
Caco-2 + 0.6189 61.89%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Lysosomes 0.9080 90.80%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.9681 96.81%
OATP1B3 inhibitior + 0.9494 94.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8188 81.88%
P-glycoprotein inhibitior - 0.9546 95.46%
P-glycoprotein substrate - 0.8879 88.79%
CYP3A4 substrate - 0.6854 68.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6448 64.48%
CYP3A4 inhibition - 0.9339 93.39%
CYP2C9 inhibition - 0.9214 92.14%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9674 96.74%
CYP1A2 inhibition - 0.6348 63.48%
CYP2C8 inhibition - 0.9905 99.05%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.6137 61.37%
Eye corrosion + 0.9841 98.41%
Eye irritation + 0.9479 94.79%
Skin irritation + 0.7692 76.92%
Skin corrosion + 0.9464 94.64%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4607 46.07%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6342 63.42%
skin sensitisation - 0.7242 72.42%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.9405 94.05%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5999 59.99%
Acute Oral Toxicity (c) II 0.4696 46.96%
Estrogen receptor binding - 0.7947 79.47%
Androgen receptor binding - 0.8758 87.58%
Thyroid receptor binding - 0.7204 72.04%
Glucocorticoid receptor binding - 0.7736 77.36%
Aromatase binding - 0.8398 83.98%
PPAR gamma - 0.7888 78.88%
Honey bee toxicity - 0.8558 85.58%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity - 0.8364 83.64%

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
CHEMBL4581 P52732 Kinesin-like protein 1 92.06% 93.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.86% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 89.93% 87.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.76% 90.24%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.83% 87.38%
CHEMBL221 P23219 Cyclooxygenase-1 81.34% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.29% 97.29%

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 22144962
LOTUS LTS0160744
wikiData Q105214986