4,4-Dimethylpent-2-enal

Details

• Internal ID: c08377b0-f4c3-4d03-8f4d-655d01be7b5d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals
• IUPAC Name: (E)-4,4-dimethylpent-2-enal
• SMILES (Canonical): CC(C)(C)C=CC=O
• SMILES (Isomeric): CC(C)(C)/C=C/C=O
• InChI: InChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/b5-4+
• InChI Key: JZJVARRPMMVFRQ-SNAWJCMRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O
• Molecular Weight: 112.17 g/mol
• Exact Mass: 112.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 22597-46-2
• 4,4-dimethyl-2-pentenal
• SCHEMBL1785357
• (e)-4,4-dimethyl-2-pentenal
• (2E)-4,4-dimethylpent-2-enal
• (E)-4,4-dimethyl-pent-2-enal
• (2E)-4,4-Dimethyl-2-pentenal #
• AKOS006309612
• EN300-1246745

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8659	86.59%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4578	45.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9476	94.76%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8935	89.35%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9888	98.88%
CYP3A4 substrate	-	0.6882	68.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.9227	92.27%
CYP2C9 inhibition	-	0.9010	90.10%
CYP2C19 inhibition	-	0.9362	93.62%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	-	0.8670	86.70%
CYP2C8 inhibition	-	0.9869	98.69%
CYP inhibitory promiscuity	-	0.8601	86.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6383	63.83%
Carcinogenicity (trinary)	Non-required	0.5438	54.38%
Eye corrosion	+	0.9939	99.39%
Eye irritation	+	0.9903	99.03%
Skin irritation	+	0.9018	90.18%
Skin corrosion	+	0.6186	61.86%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7562	75.62%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.8820	88.20%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.7294	72.94%
Nephrotoxicity	+	0.7557	75.57%
Acute Oral Toxicity (c)	III	0.9420	94.20%
Estrogen receptor binding	-	0.9081	90.81%
Androgen receptor binding	-	0.9310	93.10%
Thyroid receptor binding	-	0.8546	85.46%
Glucocorticoid receptor binding	-	0.8655	86.55%
Aromatase binding	-	0.9182	91.82%
PPAR gamma	-	0.8866	88.66%
Honey bee toxicity	-	0.8371	83.71%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.6652	66.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.63%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.58%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.04%	94.73%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 5362894
• NPASS: NPC99789