3-(2-Acetyl-5-methylphenyl)-4-methylpentanoic acid

Details

• Internal ID: a7e6a94e-c59a-4c21-b9f9-fe438b375348
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3-(2-acetyl-5-methylphenyl)-4-methylpentanoic acid
• SMILES (Canonical): CC1=CC(=C(C=C1)C(=O)C)C(CC(=O)O)C(C)C
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(=O)C)C(CC(=O)O)C(C)C
• InChI: InChI=1S/C15H20O3/c1-9(2)13(8-15(17)18)14-7-10(3)5-6-12(14)11(4)16/h5-7,9,13H,8H2,1-4H3,(H,17,18)
• InChI Key: OQPZYAGHFVDHND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7311	73.11%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9358	93.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8373	83.73%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.8661	86.61%
CYP3A4 substrate	-	0.6547	65.47%
CYP2C9 substrate	+	0.7651	76.51%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.9170	91.70%
CYP2C9 inhibition	-	0.9498	94.98%
CYP2C19 inhibition	-	0.9607	96.07%
CYP2D6 inhibition	-	0.9043	90.43%
CYP1A2 inhibition	-	0.9100	91.00%
CYP2C8 inhibition	-	0.9352	93.52%
CYP inhibitory promiscuity	-	0.9565	95.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5271	52.71%
Carcinogenicity (trinary)	Non-required	0.8073	80.73%
Eye corrosion	-	0.9044	90.44%
Eye irritation	-	0.6857	68.57%
Skin irritation	+	0.5747	57.47%
Skin corrosion	-	0.8990	89.90%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4621	46.21%
Micronuclear	-	0.8408	84.08%
Hepatotoxicity	+	0.8427	84.27%
skin sensitisation	+	0.7522	75.22%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.5518	55.18%
Acute Oral Toxicity (c)	III	0.7816	78.16%
Estrogen receptor binding	-	0.8986	89.86%
Androgen receptor binding	-	0.6136	61.36%
Thyroid receptor binding	-	0.7006	70.06%
Glucocorticoid receptor binding	-	0.6938	69.38%
Aromatase binding	-	0.8564	85.64%
PPAR gamma	-	0.6888	68.88%
Honey bee toxicity	-	0.9539	95.39%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9522	95.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.23%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.31%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.10%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.68%	95.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.61%	81.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.98%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.70%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	83.59%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.83%	90.71%
CHEMBL2039	P27338	Monoamine oxidase B	82.80%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.77%	91.11%

Plants that contains it

• Juniperus formosana

Cross-Links

• PubChem: 85213823
• LOTUS: LTS0073308
• wikiData: Q105197082