3-Hexene-2,5-diol

Details

• Internal ID: 60678104-1eca-4a5f-8885-6347e0635851
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (E)-hex-3-ene-2,5-diol
• SMILES (Canonical): CC(C=CC(C)O)O
• SMILES (Isomeric): CC(/C=C/C(C)O)O
• InChI: InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h3-8H,1-2H3/b4-3+
• InChI Key: AQSWYJHDAKIVIM-ONEGZZNKSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.083729621 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.30
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 7319-23-5
• (E)-hex-3-ene-2,5-diol
• Hex-3-ene-2,5-diol
• 3-Hexene-2,5-diol ,
• 200804-07-5
• NSC60702
• (E)-3-Hexene-2,5-diol
• SCHEMBL1931724
• SCHEMBL1931727
• (3E)-3-Hexene-2,5-diol
• (3E)-3-Hexene-2,5-diol #
• NSC-60702
• AKOS024429516
• (3E)-HEX-3-ENE-2,5-DIOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.6055	60.55%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5730	57.30%
OATP2B1 inhibitior	-	0.8662	86.62%
OATP1B1 inhibitior	+	0.9565	95.65%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9693	96.93%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9945	99.45%
CYP3A4 substrate	-	0.8188	81.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7513	75.13%
CYP3A4 inhibition	-	0.8926	89.26%
CYP2C9 inhibition	-	0.8589	85.89%
CYP2C19 inhibition	-	0.8516	85.16%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.8482	84.82%
CYP2C8 inhibition	-	0.9979	99.79%
CYP inhibitory promiscuity	-	0.8243	82.43%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.7083	70.83%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	+	0.9400	94.00%
Eye irritation	+	0.9332	93.32%
Skin irritation	+	0.8090	80.90%
Skin corrosion	+	0.8586	85.86%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7582	75.82%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5379	53.79%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5766	57.66%
Acute Oral Toxicity (c)	III	0.8211	82.11%
Estrogen receptor binding	-	0.9075	90.75%
Androgen receptor binding	-	0.9314	93.14%
Thyroid receptor binding	-	0.8164	81.64%
Glucocorticoid receptor binding	-	0.8617	86.17%
Aromatase binding	-	0.8856	88.56%
PPAR gamma	-	0.9206	92.06%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.7486	74.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.47%	85.14%
CHEMBL2581	P07339	Cathepsin D	83.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.55%	96.09%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 5363299
• NPASS: NPC32099