2,3-Pentanediol

Details

• 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

• 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

• 2,3-Pentanediol
• 42027-23-6
• EINECS 255-632-1
• SCHEMBL37839
• DTXSID20871390
• MFCD00474530
• AKOS022504354
• AS-56713
• CS-0243433
• D93064
• EN300-263649
• Z1251352132

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera

Cross-Links

• PubChem: 123505
• NPASS: NPC241850