4-Vinylbenzaldehyde

Details

• Internal ID: 8ad434aa-612f-4ebe-8cb2-7e56b328ac27
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 4-ethenylbenzaldehyde
• InChI: InChI=1S/C9H8O/c1-2-8-3-5-9(7-10)6-4-8/h2-7H,1H2
• InChI Key: QBFNGLBSVFKILI-UHFFFAOYSA-N
• Popularity: 53 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O
• Molecular Weight: 132.16 g/mol
• Exact Mass: 132.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1791-26-0
• 4-ethenylbenzaldehyde
• 4-Vinyl-benzaldehyde
• 4-Formylstyrene
• Benzaldehyde, 4-ethenyl-
• p-vinylbenzaldehyde
• 76025X541R
• p-formylstyrene
• UNII-76025X541R
• 4-vinyl benzaldehyde
• SCHEMBL92255
• DTXSID70170769
• MFCD00085289
• AKOS006228133
• AS-58348
• CS-0109481
• FT-0697851
• EN300-388609
• F17742
• Q27266425
• Z1198150327
• 30029-79-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.9637	96.37%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Plasma membrane	0.4196	41.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.9638	96.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9070	90.70%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9906	99.06%
CYP3A4 substrate	-	0.7998	79.98%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.7396	73.96%
CYP3A4 inhibition	-	0.9271	92.71%
CYP2C9 inhibition	-	0.9477	94.77%
CYP2C19 inhibition	-	0.8269	82.69%
CYP2D6 inhibition	-	0.9612	96.12%
CYP1A2 inhibition	-	0.6152	61.52%
CYP2C8 inhibition	-	0.9720	97.20%
CYP inhibitory promiscuity	-	0.7665	76.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5664	56.64%
Carcinogenicity (trinary)	Non-required	0.7221	72.21%
Eye corrosion	+	0.9974	99.74%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9407	94.07%
Skin corrosion	+	0.8759	87.59%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8168	81.68%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.8024	80.24%
skin sensitisation	+	0.9924	99.24%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.4823	48.23%
Acute Oral Toxicity (c)	III	0.7144	71.44%
Estrogen receptor binding	-	0.7963	79.63%
Androgen receptor binding	-	0.7448	74.48%
Thyroid receptor binding	-	0.7495	74.95%
Glucocorticoid receptor binding	-	0.8385	83.85%
Aromatase binding	-	0.7413	74.13%
PPAR gamma	-	0.6315	63.15%
Honey bee toxicity	-	0.8456	84.56%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9571	95.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.95%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.60%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.63%	94.73%

Plants that contains it

• Cinnamomum burmanni

Cross-Links

• PubChem: 39389
• LOTUS: LTS0261415
• wikiData: Q27266425