(1R,2S)-1-(1,3-benzodioxol-5-yl)propane-1,2-diol

Details

• Internal ID: 94512084-d83b-481b-9d61-dac8e1813f30
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (1R,2S)-1-(1,3-benzodioxol-5-yl)propane-1,2-diol
• InChI: InChI=1S/C10H12O4/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10-12H,5H2,1H3/t6-,10-/m0/s1
• InChI Key: YIRAEUKOPKEBHB-WKEGUHRASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9655	96.55%
Caco-2	+	0.5661	56.61%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7212	72.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9468	94.68%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9342	93.42%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.9469	94.69%
CYP3A4 substrate	-	0.7542	75.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7207	72.07%
CYP3A4 inhibition	-	0.7110	71.10%
CYP2C9 inhibition	-	0.7035	70.35%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	+	0.8839	88.39%
CYP2C8 inhibition	-	0.9928	99.28%
CYP inhibitory promiscuity	-	0.6342	63.42%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Warning	0.5351	53.51%
Eye corrosion	-	0.9703	97.03%
Eye irritation	-	0.5677	56.77%
Skin irritation	+	0.5474	54.74%
Skin corrosion	-	0.8427	84.27%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7165	71.65%
Micronuclear	+	0.5340	53.40%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5393	53.93%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6571	65.71%
Acute Oral Toxicity (c)	III	0.7566	75.66%
Estrogen receptor binding	-	0.8664	86.64%
Androgen receptor binding	-	0.5617	56.17%
Thyroid receptor binding	-	0.6065	60.65%
Glucocorticoid receptor binding	-	0.8498	84.98%
Aromatase binding	-	0.9087	90.87%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9366	93.66%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7661	76.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.05%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.39%	96.77%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.91%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	93.87%	92.51%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.61%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.46%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.32%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	86.25%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.98%	100.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.57%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.59%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.09%	86.33%

Plants that contains it

• Illicium dunnianum

Cross-Links

• PubChem: 163048410
• LOTUS: LTS0026916
• wikiData: Q105348986