Thymyl formate

Details

• Internal ID: c9b0938e-95a3-4964-9095-6c1ad47f983c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (5-methyl-2-propan-2-ylphenyl) formate
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)C)OC=O
• SMILES (Isomeric): CC1=CC(=C(C=C1)C(C)C)OC=O
• InChI: InChI=1S/C11H14O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h4-8H,1-3H3
• InChI Key: IWAIRWGSZFYSES-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Thymol formate
• UNII-7ZJP3FVN4I
• 7ZJP3FVN4I
• 2-Isopropyl-5-methylphenol formate
• 2-Isopropyl-5-methylphenyl formate
• Phenol, 5-methyl-2-(1-methylethyl)-, formate
• Phenol, 5-methyl-2-(1-methylethyl)-, 1-formate
• 81419-51-4
• SCHEMBL19919396
• IWAIRWGSZFYSES-UHFFFAOYSA-N
• Formic acid 2-isopropyl-5-methylphenyl ester
• Q27269073

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9242	92.42%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9264	92.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.9770	97.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8769	87.69%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9391	93.91%
CYP3A4 substrate	-	0.6375	63.75%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8125	81.25%
CYP3A4 inhibition	-	0.9689	96.89%
CYP2C9 inhibition	-	0.8984	89.84%
CYP2C19 inhibition	-	0.7391	73.91%
CYP2D6 inhibition	-	0.9583	95.83%
CYP1A2 inhibition	+	0.8376	83.76%
CYP2C8 inhibition	-	0.9200	92.00%
CYP inhibitory promiscuity	-	0.7152	71.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6761	67.61%
Carcinogenicity (trinary)	Non-required	0.6168	61.68%
Eye corrosion	+	0.7887	78.87%
Eye irritation	+	0.9791	97.91%
Skin irritation	-	0.5484	54.84%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4099	40.99%
Micronuclear	-	0.8252	82.52%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5352	53.52%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6346	63.46%
Acute Oral Toxicity (c)	III	0.8637	86.37%
Estrogen receptor binding	-	0.8301	83.01%
Androgen receptor binding	-	0.8708	87.08%
Thyroid receptor binding	-	0.8197	81.97%
Glucocorticoid receptor binding	-	0.8852	88.52%
Aromatase binding	-	0.7819	78.19%
PPAR gamma	-	0.8865	88.65%
Honey bee toxicity	-	0.8010	80.10%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9736	97.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.80%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.66%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.65%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.70%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.15%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.46%	89.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.10%	93.56%

Plants that contains it

• Thymus quinquecostatus
• Thymus vulgaris
• Zanthoxylum beecheyanum

Cross-Links

• PubChem: 56597779
• NPASS: NPC89391
• LOTUS: LTS0232473
• wikiData: Q104964690