2-Methylbutyl benzoate

Details

• Internal ID: de689a4d-06b9-4575-a6f5-632ec95513c2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 2-methylbutyl benzoate
• SMILES (Canonical): CCC(C)COC(=O)C1=CC=CC=C1
• SMILES (Isomeric): CCC(C)COC(=O)C1=CC=CC=C1
• InChI: InChI=1S/C12H16O2/c1-3-10(2)9-14-12(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
• InChI Key: PYZHESNNAPENLQ-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 52513-03-8
• 1-Butanol, 2-methyl-, benzoate
• 1-Butanol, 2-methyl-, 1-benzoate
• EINECS 257-982-0
• SCHEMBL442774
• Benzoic acid 2-methylbutyl ester
• DTXSID00866269
• PYZHESNNAPENLQ-UHFFFAOYSA-N
• Benzoic acid, 2-methylbutyl ester
• 2-methylbutyl benzoate, AldrichCPR
• AKOS006292573

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9697	96.97%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7188	71.88%
OATP2B1 inhibitior	-	0.8656	86.56%
OATP1B1 inhibitior	+	0.9358	93.58%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7495	74.95%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.9431	94.31%
CYP3A4 substrate	-	0.7194	71.94%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.9602	96.02%
CYP2C9 inhibition	-	0.8892	88.92%
CYP2C19 inhibition	-	0.8566	85.66%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	+	0.7695	76.95%
CYP2C8 inhibition	-	0.9007	90.07%
CYP inhibitory promiscuity	-	0.7636	76.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5439	54.39%
Carcinogenicity (trinary)	Non-required	0.6479	64.79%
Eye corrosion	+	0.5057	50.57%
Eye irritation	+	0.9271	92.71%
Skin irritation	+	0.7965	79.65%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6134	61.34%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.8502	85.02%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.7063	70.63%
Acute Oral Toxicity (c)	III	0.7805	78.05%
Estrogen receptor binding	-	0.6097	60.97%
Androgen receptor binding	-	0.7475	74.75%
Thyroid receptor binding	-	0.7950	79.50%
Glucocorticoid receptor binding	-	0.9621	96.21%
Aromatase binding	-	0.7276	72.76%
PPAR gamma	-	0.8643	86.43%
Honey bee toxicity	-	0.9562	95.62%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9841	98.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.71%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.12%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.86%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.20%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.41%	99.17%
CHEMBL4267	P37173	TGF-beta receptor type II	82.38%	88.18%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.40%	98.33%
CHEMBL2535	P11166	Glucose transporter	81.29%	98.75%

Plants that contains it

• Hamamelis virginiana
• Hypericum perforatum

Cross-Links

• PubChem: 103653
• NPASS: NPC72973
• LOTUS: LTS0157884
• wikiData: Q82854720