Vinylenformamidin

Details

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Internal ID 83a48cff-23e1-4923-aabc-0e616785ca84
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amidines > Carboxamidines
IUPAC Name (E)-but-2-enediimidamide
SMILES (Canonical) C(=CC(=N)N)C(=N)N
SMILES (Isomeric) C(=C/C(=N)N)\C(=N)N
InChI InChI=1S/C4H8N4/c5-3(6)1-2-4(7)8/h1-2H,(H3,5,6)(H3,7,8)/b2-1+
InChI Key LROSJDIFFSJKOO-OWOJBTEDSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C4H8N4
Molecular Weight 112.13 g/mol
Exact Mass 112.074896272 g/mol
Topological Polar Surface Area (TPSA) 99.70 Ų
XlogP -1.60
Atomic LogP (AlogP) -0.59
H-Bond Acceptor 2
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Vinylenformamidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 + 0.6823 68.23%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.8475 84.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9805 98.05%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.9612 96.12%
P-glycoprotein inhibitior - 0.9821 98.21%
P-glycoprotein substrate - 0.9879 98.79%
CYP3A4 substrate - 0.8378 83.78%
CYP2C9 substrate + 0.6104 61.04%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.9597 95.97%
CYP2C9 inhibition - 0.9498 94.98%
CYP2C19 inhibition - 0.9815 98.15%
CYP2D6 inhibition - 0.9792 97.92%
CYP1A2 inhibition - 0.9739 97.39%
CYP2C8 inhibition - 0.9889 98.89%
CYP inhibitory promiscuity - 0.9583 95.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5973 59.73%
Eye corrosion - 0.8077 80.77%
Eye irritation + 0.9635 96.35%
Skin irritation + 0.5341 53.41%
Skin corrosion + 0.9268 92.68%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition - 0.7809 78.09%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.5623 56.23%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity - 0.8111 81.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6300 63.00%
Acute Oral Toxicity (c) II 0.6659 66.59%
Estrogen receptor binding - 0.7895 78.95%
Androgen receptor binding - 0.7540 75.40%
Thyroid receptor binding - 0.7310 73.10%
Glucocorticoid receptor binding - 0.8428 84.28%
Aromatase binding - 0.7459 74.59%
PPAR gamma - 0.7280 72.80%
Honey bee toxicity - 0.8114 81.14%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.7787 77.87%

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
CHEMBL3286 P00749 Urokinase-type plasminogen activator 93.27% 97.88%
CHEMBL3959 P16083 Quinone reductase 2 80.79% 89.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.06% 96.09%

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.
Fumaria parviflora

Cross-Links

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PubChem 129631635
LOTUS LTS0031316
wikiData Q105156249