[(2S)-2-methylbutyl] (2R)-2-methylbutanoate

Details

• Internal ID: 27e81b49-c03c-4f82-82e3-458e57e48d7f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2S)-2-methylbutyl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)COC(=O)C(C)CC
• SMILES (Isomeric): CC[C@H](C)COC(=O)[C@H](C)CC
• InChI: InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
• InChI Key: PVYFCGRBIREQLL-DTWKUNHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• 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	+	0.8479	84.79%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6056	60.56%
OATP2B1 inhibitior	-	0.8355	83.55%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7416	74.16%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.9647	96.47%
CYP3A4 substrate	-	0.6896	68.96%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9731	97.31%
CYP2C9 inhibition	-	0.9137	91.37%
CYP2C19 inhibition	-	0.9418	94.18%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.7027	70.27%
CYP2C8 inhibition	-	0.9880	98.80%
CYP inhibitory promiscuity	-	0.8736	87.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5474	54.74%
Carcinogenicity (trinary)	Non-required	0.6448	64.48%
Eye corrosion	+	0.9689	96.89%
Eye irritation	+	0.9281	92.81%
Skin irritation	+	0.7229	72.29%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7303	73.03%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5274	52.74%
skin sensitisation	+	0.5765	57.65%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.5579	55.79%
Acute Oral Toxicity (c)	III	0.5563	55.63%
Estrogen receptor binding	-	0.8525	85.25%
Androgen receptor binding	-	0.7123	71.23%
Thyroid receptor binding	-	0.7773	77.73%
Glucocorticoid receptor binding	-	0.9077	90.77%
Aromatase binding	-	0.9163	91.63%
PPAR gamma	-	0.9382	93.82%
Honey bee toxicity	-	0.8780	87.80%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7355	73.55%
Fish aquatic toxicity	+	0.9469	94.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.31%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.39%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.51%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.28%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.87%	94.45%

Plants that contains it

• Alkanna cappadocica
• Artemisia rupestris subsp. rupestris
• Atalantia racemosa
• Buddleja cordata
• Crambe tatarica
• Diospyros eriantha
• Fritillaria monantha
• Hoffmannia strigillosa
• Humulus lupulus
• Millettia erythrocalyx
• Myrsine lancifolia
• Ononis vaginalis
• Pteris semipinnata
• Salvia hispanica
• Scorzonera pseudodivaricata
• Stenocereus griseus
• Syncarpia hillii

Cross-Links

• PubChem: 12867343
• NPASS: NPC164703