4-Fluorobenzoic acid, tridec-2-ynyl ester

Details

• Internal ID: a2266aba-7c33-451e-9198-4753faf74ef2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: tridec-2-ynyl 4-fluorobenzoate
• SMILES (Canonical): CCCCCCCCCCC#CCOC(=O)C1=CC=C(C=C1)F
• SMILES (Isomeric): CCCCCCCCCCC#CCOC(=O)C1=CC=C(C=C1)F
• InChI: InChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-10,17H2,1H3
• InChI Key: SAHAAPVMFZROLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇FO₂
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.19950826 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• SAHAAPVMFZROLR-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6556	65.56%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6777	67.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9048	90.48%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7136	71.36%
P-glycoprotein inhibitior	-	0.6501	65.01%
P-glycoprotein substrate	-	0.7592	75.92%
CYP3A4 substrate	-	0.5163	51.63%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8177	81.77%
CYP3A4 inhibition	-	0.8612	86.12%
CYP2C9 inhibition	-	0.7033	70.33%
CYP2C19 inhibition	-	0.5771	57.71%
CYP2D6 inhibition	-	0.8319	83.19%
CYP1A2 inhibition	+	0.7865	78.65%
CYP2C8 inhibition	+	0.7870	78.70%
CYP inhibitory promiscuity	-	0.6651	66.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7095	70.95%
Carcinogenicity (trinary)	Non-required	0.5611	56.11%
Eye corrosion	-	0.6249	62.49%
Eye irritation	-	0.6580	65.80%
Skin irritation	-	0.7302	73.02%
Skin corrosion	-	0.9832	98.32%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6528	65.28%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5794	57.94%
skin sensitisation	+	0.5343	53.43%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6192	61.92%
Acute Oral Toxicity (c)	III	0.5556	55.56%
Estrogen receptor binding	+	0.7117	71.17%
Androgen receptor binding	+	0.7638	76.38%
Thyroid receptor binding	+	0.6626	66.26%
Glucocorticoid receptor binding	-	0.7260	72.60%
Aromatase binding	-	0.6467	64.67%
PPAR gamma	+	0.6587	65.87%
Honey bee toxicity	-	0.9785	97.85%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.8015	80.15%
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	97.78%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.70%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.27%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.35%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.80%	92.86%
CHEMBL2535	P11166	Glucose transporter	85.91%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.51%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.23%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.41%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.57%	94.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.39%	94.80%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.12%	85.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.00%	93.99%
CHEMBL3891	P07384	Calpain 1	80.04%	93.04%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 530964
• NPASS: NPC183173