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Penidilamine

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 512cbcd1-5ea0-45a5-b7c8-bb007ae0baa2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 2-methyl-4-[(2-methyl-5-oxo-2H-furan-4-yl)amino]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H11NO4/c1-5-3-7(9(12)14-5)11-8-4-6(2)15-10(8)13/h3-6,11H,1-2H3
InChI Key DHPUFOAMIZUXKW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H11NO4
Molecular Weight 209.20 g/mol
Exact Mass 209.06880783 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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2-methyl-4-[(2-methyl-5-oxo-2H-furan-4-yl)amino]-2H-furan-5-one

2D Structure

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2D Structure of Penidilamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9649 96.49%
Caco-2 - 0.5749 57.49%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.5622 56.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9323 93.23%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8995 89.95%
P-glycoprotein inhibitior - 0.9388 93.88%
P-glycoprotein substrate - 0.9733 97.33%
CYP3A4 substrate - 0.6500 65.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.9670 96.70%
CYP2C9 inhibition - 0.8542 85.42%
CYP2C19 inhibition - 0.7948 79.48%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.7078 70.78%
CYP2C8 inhibition - 0.9841 98.41%
CYP inhibitory promiscuity - 0.8066 80.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8575 85.75%
Carcinogenicity (trinary) Non-required 0.4664 46.64%
Eye corrosion - 0.9453 94.53%
Eye irritation + 0.6989 69.89%
Skin irritation - 0.7248 72.48%
Skin corrosion - 0.9034 90.34%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8692 86.92%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.8625 86.25%
skin sensitisation - 0.8453 84.53%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.8078 80.78%
Acute Oral Toxicity (c) III 0.6233 62.33%
Estrogen receptor binding - 0.8371 83.71%
Androgen receptor binding - 0.6389 63.89%
Thyroid receptor binding - 0.7395 73.95%
Glucocorticoid receptor binding - 0.8154 81.54%
Aromatase binding + 0.5277 52.77%
PPAR gamma - 0.7246 72.46%
Honey bee toxicity - 0.9091 90.91%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.7235 72.35%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.56% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.97% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.97% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 81.34% 83.82%

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 10512593
LOTUS LTS0055707
wikiData Q75065634