2-Hex-1-enylbenzoic acid

Details

• Internal ID: e42548e6-9a5c-49d7-b491-1a6e139693dc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-hex-1-enylbenzoic acid
• SMILES (Canonical): CCCCC=CC1=CC=CC=C1C(=O)O
• SMILES (Isomeric): CCCCC=CC1=CC=CC=C1C(=O)O
• InChI: InChI=1S/C13H16O2/c1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15/h5-10H,2-4H2,1H3,(H,14,15)
• InChI Key: ALSAAXANUQAORF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9766	97.66%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.6618	66.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8263	82.63%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8713	87.13%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9088	90.88%
CYP3A4 substrate	-	0.7423	74.23%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.9596	95.96%
CYP2C9 inhibition	-	0.8711	87.11%
CYP2C19 inhibition	-	0.7875	78.75%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	+	0.5094	50.94%
CYP2C8 inhibition	-	0.8027	80.27%
CYP inhibitory promiscuity	-	0.8397	83.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6027	60.27%
Carcinogenicity (trinary)	Non-required	0.7023	70.23%
Eye corrosion	-	0.6623	66.23%
Eye irritation	+	0.9679	96.79%
Skin irritation	+	0.8723	87.23%
Skin corrosion	-	0.5394	53.94%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6648	66.48%
Micronuclear	-	0.9551	95.51%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.8991	89.91%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5248	52.48%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4753	47.53%
Acute Oral Toxicity (c)	III	0.8972	89.72%
Estrogen receptor binding	-	0.7623	76.23%
Androgen receptor binding	-	0.6028	60.28%
Thyroid receptor binding	+	0.6120	61.20%
Glucocorticoid receptor binding	-	0.6225	62.25%
Aromatase binding	-	0.7046	70.46%
PPAR gamma	+	0.7920	79.20%
Honey bee toxicity	-	0.9931	99.31%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.80%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.96%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.91%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.60%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.71%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.94%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	82.77%	90.17%

Plants that contains it

• Solanum stuckertii

Cross-Links

• PubChem: 53649540
• LOTUS: LTS0223025
• wikiData: Q104914313