2-methyl-4-(2-methylpropyl)-3H-furan-2-carbaldehyde

Details

• Internal ID: c36cfd2c-fe30-4f22-8347-9df40cf35edd
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 2-methyl-4-(2-methylpropyl)-3H-furan-2-carbaldehyde
• SMILES (Canonical): CC(C)CC1=COC(C1)(C)C=O
• SMILES (Isomeric): CC(C)CC1=COC(C1)(C)C=O
• InChI: InChI=1S/C10H16O2/c1-8(2)4-9-5-10(3,7-11)12-6-9/h6-8H,4-5H2,1-3H3
• InChI Key: YBEBKKDVIUAGSL-UHFFFAOYSA-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: 1.70
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.7764	77.64%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5305	53.05%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8723	87.23%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7912	79.12%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.9241	92.41%
CYP3A4 substrate	-	0.5841	58.41%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.7367	73.67%
CYP3A4 inhibition	-	0.8602	86.02%
CYP2C9 inhibition	-	0.7460	74.60%
CYP2C19 inhibition	-	0.6496	64.96%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.6963	69.63%
CYP2C8 inhibition	-	0.9653	96.53%
CYP inhibitory promiscuity	+	0.5478	54.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6744	67.44%
Carcinogenicity (trinary)	Warning	0.4734	47.34%
Eye corrosion	-	0.7465	74.65%
Eye irritation	+	0.8085	80.85%
Skin irritation	+	0.5621	56.21%
Skin corrosion	-	0.8974	89.74%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6891	68.91%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.9448	94.48%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7522	75.22%
Acute Oral Toxicity (c)	III	0.7611	76.11%
Estrogen receptor binding	-	0.9633	96.33%
Androgen receptor binding	-	0.7938	79.38%
Thyroid receptor binding	-	0.8869	88.69%
Glucocorticoid receptor binding	-	0.8784	87.84%
Aromatase binding	-	0.7497	74.97%
PPAR gamma	-	0.9303	93.03%
Honey bee toxicity	-	0.9139	91.39%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.4743	47.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.03%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.92%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.80%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	85.89%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	85.04%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.04%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	83.93%	89.63%
CHEMBL4208	P20618	Proteasome component C5	83.31%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.23%	96.77%

Plants that contains it

• Pycnanthemum floridanum

Cross-Links

• PubChem: 163192480
• LOTUS: LTS0033481
• wikiData: Q105345786