p-Cumate

Details

• Internal ID: d3fc6eb9-78d2-49c5-bff1-aefb541d0835
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 4-propan-2-ylbenzoate
• SMILES (Canonical): CC(C)C1=CC=C(C=C1)C(=O)[O-]
• SMILES (Isomeric): CC(C)C1=CC=C(C=C1)C(=O)[O-]
• InChI: InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1
• InChI Key: CKMXAIVXVKGGFM-UHFFFAOYSA-M
• Popularity: 30 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁O₂-
• Molecular Weight: 163.19 g/mol
• Exact Mass: 163.075904589 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 4-isopropylbenzoate
• CHEBI:25822
• RefChem:1094186
• 4-propan-2-ylbenzoate
• 4-(propan-2-yl)benzoate
• 4-(1-methylethyl)benzoate
• c0378
• Q27109893

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.9223	92.23%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7603	76.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9603	96.03%
P-glycoprotein inhibitior	-	0.9751	97.51%
P-glycoprotein substrate	-	0.9567	95.67%
CYP3A4 substrate	-	0.7795	77.95%
CYP2C9 substrate	+	0.5735	57.35%
CYP2D6 substrate	-	0.8799	87.99%
CYP3A4 inhibition	-	0.9783	97.83%
CYP2C9 inhibition	-	0.9144	91.44%
CYP2C19 inhibition	-	0.9781	97.81%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.7735	77.35%
CYP2C8 inhibition	-	0.9771	97.71%
CYP inhibitory promiscuity	-	0.9571	95.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5314	53.14%
Carcinogenicity (trinary)	Non-required	0.7599	75.99%
Eye corrosion	+	0.9211	92.11%
Eye irritation	+	0.9878	98.78%
Skin irritation	+	0.8381	83.81%
Skin corrosion	-	0.6946	69.46%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8837	88.37%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.6789	67.89%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5903	59.03%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4792	47.92%
Acute Oral Toxicity (c)	III	0.7639	76.39%
Estrogen receptor binding	-	0.9257	92.57%
Androgen receptor binding	-	0.6844	68.44%
Thyroid receptor binding	-	0.8327	83.27%
Glucocorticoid receptor binding	-	0.9281	92.81%
Aromatase binding	-	0.5735	57.35%
PPAR gamma	-	0.8294	82.94%
Honey bee toxicity	-	0.9669	96.69%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6327	63.27%
Fish aquatic toxicity	+	0.9291	92.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4208	P20618	Proteasome component C5	88.52%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.43%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.10%	83.82%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	83.98%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.93%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.26%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.31%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.13%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.28%	91.11%

Plants that contains it

• Artemisia annua
• Cicuta virosa
• Commiphora myrrha

Cross-Links

• PubChem: 3417835
• NPASS: NPC44422