1,3-Dioxan-5-ol

Details

• Internal ID: cb64869f-2672-493b-bc84-7350147717f6
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 1,3-dioxan-5-ol
• SMILES (Canonical): C1C(COCO1)O
• SMILES (Isomeric): C1C(COCO1)O
• InChI: InChI=1S/C4H8O3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2
• InChI Key: VCKSNYNNVSOWEE-UHFFFAOYSA-N
• Popularity: 37 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₃
• Molecular Weight: 104.10 g/mol
• Exact Mass: 104.047344113 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 4740-78-7
• 5-Hydroxy-1,3-dioxane
• m-Dioxan-5-ol
• Glycerol formal, alpha,alpha'
• UNII-F6UP32GBII
• F6UP32GBII
• 5-Hydroxy-m-dioxane
• EINECS 225-248-9
• DTXSID20197128
• GLYCEROL FORMAL, .ALPHA.,.ALPHA'
• RefChem:72763
• DTXCID30119619
• GLYCEROL FORMAL, ALPHA,.ALPHA'
• VCKSNYNNVSOWEE-UHFFFAOYSA-N
• 1,3-Formalglycerol
• MFCD00014645
• GLYCEROLFORMAL
• Glycerol formal CRS
• Glycerol formal (=1,3-dioxan-5-ol)
• Glycamal/Glycerol Formal
• alpha,.alpha'glycerol formal
• SCHEMBL337298
• SCHEMBL10351808
• BB_SC-07035
• BBL011466
• STL146578
• AKOS005720978
• FG31104
• DS-18121
• SY039164
• G0391
• NS00031684
• ST50409435
• 687D050
• F069030
• 4-Hydroxyethyl-1,3-dioxlane;5-Hydroxy-1,3-dioxane
• Q27277728
• 1,3-Dioxan-5-ol; m-Dioxan-5-ol; 1,3-Formalglycerol; 5-Hydroxy-1,3-dioxane; 5-Hydroxy-m-dioxane; Glycerol formal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8324	83.24%
Caco-2	+	0.6367	63.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6916	69.16%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9742	97.42%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9617	96.17%
P-glycoprotein inhibitior	-	0.9842	98.42%
P-glycoprotein substrate	-	0.9844	98.44%
CYP3A4 substrate	-	0.7711	77.11%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7864	78.64%
CYP3A4 inhibition	-	0.9653	96.53%
CYP2C9 inhibition	-	0.9651	96.51%
CYP2C19 inhibition	-	0.8800	88.00%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.9318	93.18%
CYP2C8 inhibition	-	0.9917	99.17%
CYP inhibitory promiscuity	-	0.9872	98.72%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.8925	89.25%
Eye irritation	+	0.9914	99.14%
Skin irritation	-	0.6271	62.71%
Skin corrosion	-	0.8689	86.89%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7753	77.53%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5450	54.50%
skin sensitisation	-	0.9435	94.35%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5056	50.56%
Acute Oral Toxicity (c)	III	0.6017	60.17%
Estrogen receptor binding	-	0.8304	83.04%
Androgen receptor binding	-	0.9177	91.77%
Thyroid receptor binding	-	0.8409	84.09%
Glucocorticoid receptor binding	-	0.7547	75.47%
Aromatase binding	-	0.8632	86.32%
PPAR gamma	-	0.8928	89.28%
Honey bee toxicity	-	0.6071	60.71%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.9730	97.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.82%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.10%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.02%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.25%	96.09%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 78475
• NPASS: NPC279000