Heptyl 4-(4-heptoxycarbonylphenyl)benzoate

Details

• Internal ID: cf13ca34-d65d-4ae3-adc5-92156ce135c5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: heptyl 4-(4-heptoxycarbonylphenyl)benzoate
• SMILES (Canonical): CCCCCCCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCCCCCCC
• SMILES (Isomeric): CCCCCCCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OCCCCCCC
• InChI: InChI=1S/C28H38O4/c1-3-5-7-9-11-21-31-27(29)25-17-13-23(14-18-25)24-15-19-26(20-16-24)28(30)32-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3
• InChI Key: FZHRFXVOMMSJKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₄
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 7.61
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.6815	68.15%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8437	84.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9453	94.53%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8025	80.25%
P-glycoprotein inhibitior	+	0.9091	90.91%
P-glycoprotein substrate	-	0.9134	91.34%
CYP3A4 substrate	-	0.6140	61.40%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	-	0.7732	77.32%
CYP2C9 inhibition	-	0.6683	66.83%
CYP2C19 inhibition	-	0.7136	71.36%
CYP2D6 inhibition	-	0.8346	83.46%
CYP1A2 inhibition	-	0.7162	71.62%
CYP2C8 inhibition	+	0.7560	75.60%
CYP inhibitory promiscuity	+	0.6156	61.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7423	74.23%
Carcinogenicity (trinary)	Non-required	0.5659	56.59%
Eye corrosion	-	0.9608	96.08%
Eye irritation	-	0.5895	58.95%
Skin irritation	-	0.9527	95.27%
Skin corrosion	-	0.9932	99.32%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6705	67.05%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7304	73.04%
skin sensitisation	-	0.9809	98.09%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5558	55.58%
Acute Oral Toxicity (c)	IV	0.7198	71.98%
Estrogen receptor binding	-	0.4934	49.34%
Androgen receptor binding	+	0.9049	90.49%
Thyroid receptor binding	+	0.5521	55.21%
Glucocorticoid receptor binding	-	0.6859	68.59%
Aromatase binding	-	0.6140	61.40%
PPAR gamma	-	0.6338	63.38%
Honey bee toxicity	-	0.9940	99.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7052	70.52%
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
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.48%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.42%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.47%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.20%	95.17%
CHEMBL1907	P15144	Aminopeptidase N	84.83%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.66%	100.00%
CHEMBL3891	P07384	Calpain 1	83.46%	93.04%
CHEMBL2885	P07451	Carbonic anhydrase III	83.38%	87.45%
CHEMBL1951	P21397	Monoamine oxidase A	82.93%	91.49%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.15%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.39%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	80.31%	90.17%

Plants that contains it

• Salvia multicaulis

Cross-Links

• PubChem: 15378965
• LOTUS: LTS0010756
• wikiData: Q105004937