3-Methoxypropyl acetate

Details

• Internal ID: 37a9fc85-4f32-486a-93d4-1f75ae2ea223
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 3-methoxypropyl acetate
• SMILES (Canonical): CC(=O)OCCCOC
• SMILES (Isomeric): CC(=O)OCCCOC
• InChI: InChI=1S/C6H12O3/c1-6(7)9-5-3-4-8-2/h3-5H2,1-2H3
• InChI Key: CCTFMNIEFHGTDU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₃
• Molecular Weight: 132.16 g/mol
• Exact Mass: 132.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 41448-83-3
• methoxypropylacetate
• 3-methoxypropylacetate
• SCHEMBL16025
• Methyl propylene glycol acetate
• Acetic acid 3-methoxypropyl ester
• CCTFMNIEFHGTDU-UHFFFAOYSA-N
• AKOS033058412
• J3.653.349H
• EN300-383826
• Z1123440688

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	+	0.8143	81.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6786	67.86%
OATP2B1 inhibitior	-	0.8433	84.33%
OATP1B1 inhibitior	+	0.9599	95.99%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9291	92.91%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9647	96.47%
CYP3A4 substrate	-	0.5886	58.86%
CYP2C9 substrate	-	0.6131	61.31%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.9860	98.60%
CYP2C9 inhibition	-	0.9535	95.35%
CYP2C19 inhibition	-	0.9344	93.44%
CYP2D6 inhibition	-	0.9612	96.12%
CYP1A2 inhibition	-	0.8440	84.40%
CYP2C8 inhibition	-	0.9709	97.09%
CYP inhibitory promiscuity	-	0.9683	96.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6023	60.23%
Carcinogenicity (trinary)	Non-required	0.6036	60.36%
Eye corrosion	+	0.9485	94.85%
Eye irritation	+	0.9877	98.77%
Skin irritation	-	0.5701	57.01%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7820	78.20%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8372	83.72%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7995	79.95%
Acute Oral Toxicity (c)	III	0.8478	84.78%
Estrogen receptor binding	-	0.9465	94.65%
Androgen receptor binding	-	0.8844	88.44%
Thyroid receptor binding	-	0.8982	89.82%
Glucocorticoid receptor binding	-	0.8833	88.33%
Aromatase binding	-	0.8982	89.82%
PPAR gamma	-	0.8621	86.21%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6347	63.47%

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	96.74%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.46%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.66%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	82.13%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.12%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.76%	96.95%
CHEMBL2581	P07339	Cathepsin D	80.59%	98.95%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 536841
• NPASS: NPC129341