Ethanol

Details

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Internal ID 7d52be19-5166-4ca9-9cc0-c3e221c94046
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
IUPAC Name ethanol
SMILES (Canonical) CCO
SMILES (Isomeric) CCO
InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
InChI Key LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Popularity 527,417 references in papers

Physical and Chemical Properties

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Molecular Formula C2H6O
Molecular Weight 46.07 g/mol
Exact Mass 46.041864811 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.00
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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ethyl alcohol
alcohol
64-17-5
grain alcohol
Methylcarbinol
Ethyl hydroxide
Ethyl hydrate
Tecsol
Algrain
Anhydrol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.6148 61.48%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.8714 87.14%
Subcellular localzation Lysosomes 0.6185 61.85%
OATP2B1 inhibitior - 0.8730 87.30%
OATP1B1 inhibitior + 0.9616 96.16%
OATP1B3 inhibitior + 0.9541 95.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9333 93.33%
P-glycoprotein inhibitior - 0.9858 98.58%
P-glycoprotein substrate - 0.9900 99.00%
CYP3A4 substrate - 0.8454 84.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7952 79.52%
CYP3A4 inhibition - 0.9772 97.72%
CYP2C9 inhibition - 0.9346 93.46%
CYP2C19 inhibition - 0.9296 92.96%
CYP2D6 inhibition - 0.9702 97.02%
CYP1A2 inhibition - 0.7260 72.60%
CYP2C8 inhibition - 0.9958 99.58%
CYP inhibitory promiscuity - 0.9163 91.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) + 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.5808 58.08%
Eye corrosion + 0.9910 99.10%
Eye irritation + 0.9849 98.49%
Skin irritation + 0.7945 79.45%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7711 77.11%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.7678 76.78%
skin sensitisation - 0.7132 71.32%
Respiratory toxicity - 0.9333 93.33%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.5910 59.10%
Acute Oral Toxicity (c) III 0.5323 53.23%
Estrogen receptor binding - 0.9374 93.74%
Androgen receptor binding - 0.9514 95.14%
Thyroid receptor binding - 0.8479 84.79%
Glucocorticoid receptor binding - 0.9226 92.26%
Aromatase binding - 0.9033 90.33%
PPAR gamma - 0.9054 90.54%
Honey bee toxicity - 0.9869 98.69%
Biodegradation + 0.9000 90.00%
Crustacea aquatic toxicity - 0.9000 90.00%
Fish aquatic toxicity - 0.8719 87.19%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 31622.8 nM
Potency
via CMAUP
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 31.6 nM
31.6 nM
31.6 nM
Potency
Potency
Potency
via CMAUP
via CMAUP
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 80.02% 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.
Allium sativum
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Angelica acutiloba
Angelica gigas
Angelica sinensis
Artemisia annua
Artemisia argyi
Capsicum annuum
Ephedra intermedia
Panax ginseng

Cross-Links

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PubChem 702
NPASS NPC2724
ChEMBL CHEMBL545