Benzyl propionate

Details

• Internal ID: ae2b580d-213c-49a5-b99d-6806a71b16bd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: benzyl propanoate
• SMILES (Canonical): CCC(=O)OCC1=CC=CC=C1
• SMILES (Isomeric): CCC(=O)OCC1=CC=CC=C1
• InChI: InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChI Key: VHOMAPWVLKRQAZ-UHFFFAOYSA-N
• Popularity: 71 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 122-63-4
• Benzyl propanoate
• Propanoic acid, phenylmethyl ester
• Propionic acid, benzyl ester
• Propionic Acid Benzyl Ester
• Phenylmethyl propanoate
• Phenylmethyl propionate
• Benzyl propionate (natrual)
• FEMA No. 2150
• Benzyl n-propionate
• Propionic acid-benzyl ester
• DTXSID4044791
• NSC-46100
• 307DN1208L
• Benzyl propinate
• EINECS 204-559-3
• NSC 46100
• benzyl propanate
• AI3-02952
• UNII-307DN1208L
• enzyl n-propionate
• MFCD00027003
• (phenylmethyl) propanoate
• propanoic acid benzyl ester
• EC 204-559-3
• Propionic acid, benzyl ester (6CI,7CI,8CI)
• SCHEMBL111605
• BENZYL PROPIONATE [FCC]
• BENZYL PROPIONATE [FHFI]
• CHEMBL3185609
• DTXCID2024791
• FEMA 2150
• CHEBI:180401
• Benzyl propionate, >=98%, FCC
• NSC46100
• propanoic acid (phenylmethyl) ester
• Tox21_301783
• Benzyl propionate, analytical standard
• AKOS005206945
• DS-6366
• Benzyl propionate, >=98%, FCC, FG
• NCGC00256011-01
• AC-17034
• CAS-122-63-4
• TETRAMETHYLAMMONIUMHYDROGENPHTHALATE
• CS-0017193
• FT-0622781
• P0501
• Benzyl propionate, natural, >=98%, FCC, FG
• E80882
• A804933
• Q10869281
• Propionic acid, benzyl ester (6CI,7CI,8CI); Benzyl propanoate; Benzyl propionate; NSC 46100; Phenylmethyl propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8818	88.18%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7269	72.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7281	72.81%
P-glycoprotein inhibitior	-	0.9937	99.37%
P-glycoprotein substrate	-	0.9815	98.15%
CYP3A4 substrate	-	0.6657	66.57%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8350	83.50%
CYP3A4 inhibition	-	0.9621	96.21%
CYP2C9 inhibition	-	0.8727	87.27%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	+	0.7350	73.50%
CYP2C8 inhibition	-	0.6148	61.48%
CYP inhibitory promiscuity	-	0.6306	63.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5713	57.13%
Carcinogenicity (trinary)	Non-required	0.5387	53.87%
Eye corrosion	+	0.7542	75.42%
Eye irritation	+	0.9490	94.90%
Skin irritation	+	0.6074	60.74%
Skin corrosion	-	0.9825	98.25%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4935	49.35%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5393	53.93%
skin sensitisation	+	0.6757	67.57%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8217	82.17%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.7423	74.23%
Acute Oral Toxicity (c)	III	0.8859	88.59%
Estrogen receptor binding	-	0.8589	85.89%
Androgen receptor binding	-	0.8513	85.13%
Thyroid receptor binding	-	0.9292	92.92%
Glucocorticoid receptor binding	-	0.8661	86.61%
Aromatase binding	-	0.7437	74.37%
PPAR gamma	-	0.7911	79.11%
Honey bee toxicity	-	0.9674	96.74%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9404	94.04%

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	96.29%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.23%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.55%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.91%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.11%	94.62%

Plants that contains it

• Cucumis melo
• Hesperis matronalis
• Tanacetum parthenium

Cross-Links

• PubChem: 31219
• LOTUS: LTS0007693
• wikiData: Q10869281