3-Ethoxy-1-propanol

Details

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Internal ID 9c6927df-0616-4b3a-a8b5-300a619f8d1f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
IUPAC Name 3-ethoxypropan-1-ol
SMILES (Canonical) CCOCCCO
SMILES (Isomeric) CCOCCCO
InChI InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3
InChI Key XHMWPVBQGARKQM-UHFFFAOYSA-N
Popularity 46 references in papers

Physical and Chemical Properties

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Molecular Formula C5H12O2
Molecular Weight 104.15 g/mol
Exact Mass 104.083729621 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.41
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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3-ethoxypropan-1-ol
111-35-3
1-Propanol, 3-ethoxy-
Dowanol PEAT
3-ethoxypropanol
3-Ethoxypropane-1-ol
Propylene glycol 3-ethyl ether
Propylene glycol beta-monoethyl ether
3-Ethoxyl-1-propanol
ETHOXY PROPANOL
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3-Ethoxy-1-propanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 + 0.8568 85.68%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Lysosomes 0.6166 61.66%
OATP2B1 inhibitior - 0.8513 85.13%
OATP1B1 inhibitior + 0.9341 93.41%
OATP1B3 inhibitior + 0.9227 92.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9383 93.83%
P-glycoprotein inhibitior - 0.9878 98.78%
P-glycoprotein substrate - 0.9691 96.91%
CYP3A4 substrate - 0.6237 62.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7372 73.72%
CYP3A4 inhibition - 0.9372 93.72%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.8923 89.23%
CYP2D6 inhibition - 0.9321 93.21%
CYP1A2 inhibition - 0.7314 73.14%
CYP2C8 inhibition - 0.9384 93.84%
CYP inhibitory promiscuity - 0.9592 95.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.6442 64.42%
Eye corrosion + 0.9147 91.47%
Eye irritation + 0.9913 99.13%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6632 66.32%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5066 50.66%
skin sensitisation - 0.5475 54.75%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.6852 68.52%
Acute Oral Toxicity (c) IV 0.6452 64.52%
Estrogen receptor binding - 0.9086 90.86%
Androgen receptor binding - 0.8600 86.00%
Thyroid receptor binding - 0.8486 84.86%
Glucocorticoid receptor binding - 0.7990 79.90%
Aromatase binding - 0.9041 90.41%
PPAR gamma - 0.9039 90.39%
Honey bee toxicity - 0.9703 97.03%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.7770 77.70%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.83% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 89.51% 87.45%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.18% 86.67%
CHEMBL226 P30542 Adenosine A1 receptor 84.48% 95.93%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.31% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.21% 99.17%
CHEMBL2581 P07339 Cathepsin D 82.77% 98.95%

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.
Vitis vinifera

Cross-Links

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PubChem 8109
NPASS NPC206664
LOTUS LTS0253228
wikiData Q26841034