Phthalic acid, heptyl tridec-2-yn-1-yl ester

Details

• Internal ID: 3788f3f0-65d6-4066-9622-02b3d801632e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 1-O-heptyl 2-O-tridec-2-ynyl benzene-1,2-dicarboxylate
• SMILES (Canonical): CCCCCCCCCCC#CCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCC#CCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC
• InChI: InChI=1S/C28H42O4/c1-3-5-7-9-10-11-12-13-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-8-6-4-2/h17-18,21-22H,3-15,19,23-24H2,1-2H3
• InChI Key: IIAHWPBEYQIBEQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 10.40
• Atomic LogP (AlogP): 7.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

• IIAHWPBEYQIBEQ-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.6653	66.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8841	88.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8203	82.03%
P-glycoprotein inhibitior	+	0.7345	73.45%
P-glycoprotein substrate	-	0.8533	85.33%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8181	81.81%
CYP3A4 inhibition	-	0.5728	57.28%
CYP2C9 inhibition	-	0.8013	80.13%
CYP2C19 inhibition	-	0.6210	62.10%
CYP2D6 inhibition	-	0.8397	83.97%
CYP1A2 inhibition	-	0.5891	58.91%
CYP2C8 inhibition	+	0.7164	71.64%
CYP inhibitory promiscuity	-	0.5895	58.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6723	67.23%
Carcinogenicity (trinary)	Non-required	0.4965	49.65%
Eye corrosion	-	0.9259	92.59%
Eye irritation	+	0.5359	53.59%
Skin irritation	-	0.9210	92.10%
Skin corrosion	-	0.9899	98.99%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6417	64.17%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.7228	72.28%
skin sensitisation	-	0.8052	80.52%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.8325	83.25%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.7345	73.45%
Acute Oral Toxicity (c)	IV	0.5275	52.75%
Estrogen receptor binding	-	0.5086	50.86%
Androgen receptor binding	+	0.8775	87.75%
Thyroid receptor binding	+	0.5456	54.56%
Glucocorticoid receptor binding	-	0.6310	63.10%
Aromatase binding	-	0.7748	77.48%
PPAR gamma	-	0.6656	66.56%
Honey bee toxicity	-	0.9658	96.58%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7953	79.53%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.07%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.98%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.03%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.35%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL2885	P07451	Carbonic anhydrase III	88.28%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	85.62%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.26%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.10%	94.62%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.24%	85.94%

Plants that contains it

• Mentha arvensis
• Mentha canadensis

Cross-Links

• PubChem: 6423517
• NPASS: NPC91734