2,5-Bis(2-methoxyphenoxy)-3,4-dimethyloxolane

Details

• Internal ID: 5dbae90e-b109-4da0-9f9f-eb25e871cf46
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 2,5-bis(2-methoxyphenoxy)-3,4-dimethyloxolane
• SMILES (Canonical): CC1C(C(OC1OC2=CC=CC=C2OC)OC3=CC=CC=C3OC)C
• SMILES (Isomeric): CC1C(C(OC1OC2=CC=CC=C2OC)OC3=CC=CC=C3OC)C
• InChI: InChI=1S/C20H24O5/c1-13-14(2)20(24-18-12-8-6-10-16(18)22-4)25-19(13)23-17-11-7-5-9-15(17)21-3/h5-14,19-20H,1-4H3
• InChI Key: HCNYKHWVAWXELI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	+	0.9051	90.51%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6932	69.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5904	59.04%
P-glycoprotein inhibitior	+	0.6897	68.97%
P-glycoprotein substrate	-	0.9393	93.93%
CYP3A4 substrate	-	0.5937	59.37%
CYP2C9 substrate	-	0.7846	78.46%
CYP2D6 substrate	-	0.7483	74.83%
CYP3A4 inhibition	-	0.6142	61.42%
CYP2C9 inhibition	-	0.8474	84.74%
CYP2C19 inhibition	+	0.8321	83.21%
CYP2D6 inhibition	-	0.8803	88.03%
CYP1A2 inhibition	+	0.9201	92.01%
CYP2C8 inhibition	-	0.7848	78.48%
CYP inhibitory promiscuity	+	0.9281	92.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8508	85.08%
Carcinogenicity (trinary)	Non-required	0.3518	35.18%
Eye corrosion	-	0.9654	96.54%
Eye irritation	+	0.5418	54.18%
Skin irritation	-	0.8647	86.47%
Skin corrosion	-	0.9881	98.81%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8365	83.65%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	+	0.5388	53.88%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5401	54.01%
Acute Oral Toxicity (c)	III	0.4177	41.77%
Estrogen receptor binding	+	0.7392	73.92%
Androgen receptor binding	-	0.6565	65.65%
Thyroid receptor binding	+	0.6180	61.80%
Glucocorticoid receptor binding	-	0.5599	55.99%
Aromatase binding	-	0.6275	62.75%
PPAR gamma	+	0.5329	53.29%
Honey bee toxicity	-	0.9048	90.48%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9636	96.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.86%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.21%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.20%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.96%	89.62%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.86%	94.03%

Plants that contains it

• Urbanodendron verrucosum

Cross-Links

• PubChem: 162952589
• LOTUS: LTS0203803
• wikiData: Q105025872