2,3-Pentanediol

Details

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Internal ID 54c8ff4a-91e6-4a46-b37d-cb02ac3cf4ee
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
IUPAC Name pentane-2,3-diol
SMILES (Canonical) CCC(C(C)O)O
SMILES (Isomeric) CCC(C(C)O)O
InChI InChI=1S/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3
InChI Key XLMFDCKSFJWJTP-UHFFFAOYSA-N
Popularity 57 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) 40.50 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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2,3-Pentanediol
42027-23-6
EINECS 255-632-1
SCHEMBL37839
DTXSID20871390
MFCD00474530
AKOS022504354
AS-56713
CS-0243433
D93064
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2,3-Pentanediol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9871 98.71%
Caco-2 - 0.6321 63.21%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5857 58.57%
OATP2B1 inhibitior - 0.8532 85.32%
OATP1B1 inhibitior + 0.9327 93.27%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9469 94.69%
P-glycoprotein inhibitior - 0.9843 98.43%
P-glycoprotein substrate - 0.9751 97.51%
CYP3A4 substrate - 0.8209 82.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6976 69.76%
CYP3A4 inhibition - 0.9537 95.37%
CYP2C9 inhibition - 0.8672 86.72%
CYP2C19 inhibition - 0.8610 86.10%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.8037 80.37%
CYP2C8 inhibition - 0.9965 99.65%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.7414 74.14%
Eye corrosion + 0.7136 71.36%
Eye irritation + 0.7384 73.84%
Skin irritation + 0.6139 61.39%
Skin corrosion - 0.6859 68.59%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7122 71.22%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.6124 61.24%
skin sensitisation + 0.6786 67.86%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.7354 73.54%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.6088 60.88%
Acute Oral Toxicity (c) III 0.7607 76.07%
Estrogen receptor binding - 0.9119 91.19%
Androgen receptor binding - 0.9320 93.20%
Thyroid receptor binding - 0.8463 84.63%
Glucocorticoid receptor binding - 0.9167 91.67%
Aromatase binding - 0.9371 93.71%
PPAR gamma - 0.8964 89.64%
Honey bee toxicity - 0.9686 96.86%
Biodegradation + 0.7750 77.50%
Crustacea aquatic toxicity - 0.9200 92.00%
Fish aquatic toxicity - 0.8708 87.08%

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 92.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.45% 97.25%
CHEMBL2885 P07451 Carbonic anhydrase III 84.03% 87.45%
CHEMBL4072 P07858 Cathepsin B 81.40% 93.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.09% 96.47%

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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 123505
NPASS NPC241850