2-Methyl-3,4-dihydro-2H-pyran-3,4-diol

Details

• Internal ID: 5fc2391e-a643-4c76-929e-396813dff29e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: 2-methyl-3,4-dihydro-2H-pyran-3,4-diol
• SMILES (Canonical): CC1C(C(C=CO1)O)O
• SMILES (Isomeric): CC1C(C(C=CO1)O)O
• InChI: InChI=1S/C6H10O3/c1-4-6(8)5(7)2-3-9-4/h2-8H,1H3
• InChI Key: ZPKHLHZFXAQVMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 130.14 g/mol
• Exact Mass: 130.062994177 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.36
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 53657-42-4
• 2,6-Anhydro-1,5-dideoxy-L-arabino-hexa-5-enitol
• 2,6-anhydro-1,5-dideoxyhex-5-enitol
• NSC101757
• SCHEMBL10536754
• DTXSID30295407
• NSC-101757
• A829854

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9029	90.29%
Caco-2	-	0.5724	57.24%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6697	66.97%
OATP2B1 inhibitior	-	0.8664	86.64%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9909	99.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9517	95.17%
P-glycoprotein inhibitior	-	0.9802	98.02%
P-glycoprotein substrate	-	0.9760	97.60%
CYP3A4 substrate	-	0.6895	68.95%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7985	79.85%
CYP3A4 inhibition	-	0.9501	95.01%
CYP2C9 inhibition	-	0.9283	92.83%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9643	96.43%
CYP1A2 inhibition	-	0.8495	84.95%
CYP2C8 inhibition	-	0.9751	97.51%
CYP inhibitory promiscuity	-	0.8231	82.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5396	53.96%
Eye corrosion	-	0.6171	61.71%
Eye irritation	-	0.5911	59.11%
Skin irritation	+	0.7207	72.07%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7734	77.34%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6085	60.85%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	-	0.8993	89.93%
Androgen receptor binding	-	0.9081	90.81%
Thyroid receptor binding	-	0.8463	84.63%
Glucocorticoid receptor binding	-	0.8642	86.42%
Aromatase binding	-	0.9136	91.36%
PPAR gamma	-	0.8896	88.96%
Honey bee toxicity	-	0.8917	89.17%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7249	72.49%

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	82.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.89%	91.11%

Plants that contains it

• Dianthus longicalyx

Cross-Links

• PubChem: 265571
• LOTUS: LTS0130606
• wikiData: Q82035330