[(3S)-3,7-dimethyloctyl] benzoate

Details

• Internal ID: 4a45ebfe-615e-46cb-b733-990b7d026b3b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3S)-3,7-dimethyloctyl] benzoate
• InChI: InChI=1S/C17H26O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3/t15-/m0/s1
• InChI Key: SZLIWAKTUJFFNX-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

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	+	0.8921	89.21%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7026	70.26%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9623	96.23%
OATP1B3 inhibitior	+	0.8965	89.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6068	60.68%
P-glycoprotein inhibitior	-	0.8664	86.64%
P-glycoprotein substrate	-	0.8314	83.14%
CYP3A4 substrate	-	0.5782	57.82%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.9365	93.65%
CYP2C9 inhibition	-	0.8609	86.09%
CYP2C19 inhibition	-	0.8517	85.17%
CYP2D6 inhibition	-	0.9075	90.75%
CYP1A2 inhibition	-	0.6281	62.81%
CYP2C8 inhibition	-	0.8819	88.19%
CYP inhibitory promiscuity	-	0.8374	83.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5693	56.93%
Eye corrosion	-	0.6106	61.06%
Eye irritation	+	0.6740	67.40%
Skin irritation	-	0.7398	73.98%
Skin corrosion	-	0.9969	99.69%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7434	74.34%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.7220	72.20%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6197	61.97%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.7898	78.98%
Acute Oral Toxicity (c)	III	0.8211	82.11%
Estrogen receptor binding	-	0.6143	61.43%
Androgen receptor binding	-	0.6067	60.67%
Thyroid receptor binding	-	0.5067	50.67%
Glucocorticoid receptor binding	-	0.8842	88.42%
Aromatase binding	-	0.7271	72.71%
PPAR gamma	-	0.4857	48.57%
Honey bee toxicity	-	0.9862	98.62%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.06%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.53%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.20%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.78%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.69%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.39%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	82.43%	93.31%

Plants that contains it

• Oryza sativa

Cross-Links

• PubChem: 162889194
• LOTUS: LTS0163231
• wikiData: Q105264222