[(3R)-nona-1,5-dien-3-yl] formate

Details

• Internal ID: 34f331ef-0995-4eb8-9ea9-fdbc7c5c5bca
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(3R)-nona-1,5-dien-3-yl] formate
• SMILES (Canonical): CCCC=CCC(C=C)OC=O
• SMILES (Isomeric): CCCC=CC[C@H](C=C)OC=O
• InChI: InChI=1S/C10H16O2/c1-3-5-6-7-8-10(4-2)12-9-11/h4,6-7,9-10H,2-3,5,8H2,1H3/t10-/m0/s1
• InChI Key: GLNOXUBTLPASTG-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.8669	86.69%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.8191	81.91%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9099	90.99%
P-glycoprotein inhibitior	-	0.9794	97.94%
P-glycoprotein substrate	-	0.9453	94.53%
CYP3A4 substrate	-	0.5645	56.45%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.9195	91.95%
CYP2C9 inhibition	-	0.8828	88.28%
CYP2C19 inhibition	-	0.8156	81.56%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	+	0.5763	57.63%
CYP2C8 inhibition	-	0.8901	89.01%
CYP inhibitory promiscuity	-	0.7636	76.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5520	55.20%
Carcinogenicity (trinary)	Non-required	0.5303	53.03%
Eye corrosion	+	0.9636	96.36%
Eye irritation	+	0.9349	93.49%
Skin irritation	+	0.5513	55.13%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4287	42.87%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5401	54.01%
skin sensitisation	+	0.9191	91.91%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6189	61.89%
Acute Oral Toxicity (c)	III	0.5522	55.22%
Estrogen receptor binding	-	0.9024	90.24%
Androgen receptor binding	-	0.8864	88.64%
Thyroid receptor binding	-	0.7524	75.24%
Glucocorticoid receptor binding	-	0.6918	69.18%
Aromatase binding	-	0.8043	80.43%
PPAR gamma	-	0.8039	80.39%
Honey bee toxicity	-	0.6887	68.87%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9545	95.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.88%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.88%	89.34%

Plants that contains it

• Oenanthe aquatica

Cross-Links

• PubChem: 162909612
• LOTUS: LTS0046944
• wikiData: Q105011113