4-Allyltoluene

Details

• Internal ID: 5c0890dd-14c9-47c9-a25b-7a434bd5c7f7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes
• IUPAC Name: 1-methyl-4-prop-2-enylbenzene
• SMILES (Canonical): CC1=CC=C(C=C1)CC=C
• SMILES (Isomeric): CC1=CC=C(C=C1)CC=C
• InChI: InChI=1S/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3
• InChI Key: WAEOXIOXMKNFLQ-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂
• Molecular Weight: 132.20 g/mol
• Exact Mass: 132.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 3333-13-9
• 1-Allyl-4-methylbenzene
• p-Allyltoluene
• 3-p-Tolylpropene
• Benzene, 1-methyl-4-(2-propenyl)-
• p-Methylallylbenzene
• Toluene, p-allyl-
• 1-methyl-4-prop-2-enylbenzene
• 3-(4-methylphenyl)-1-propene
• 1-methyl-4-(prop-2-en-1-yl)benzene
• 8YYQ7W3Z76
• 1-methyl-4-(2-propenyl)-benzene
• EINECS 222-063-5
• MFCD00048186
• NSC 73971
• NSC-73971
• Benzene, 1-methyl-4-(2-propen-1-yl)-
• 3-(4-Methylphenyl)prop-1-ene
• starbld0009775
• 4-Allyltoluene, 97%
• 1-methyl-4-allylbenzene
• UNII-8YYQ7W3Z76
• DTXSID4062983
• 1-Methyl-4-(2-propenyl)benzene
• NSC73971
• AKOS016016712
• HY-W074514
• AS-56587
• PD197240
• CS-0109480
• FT-0692399
• D76863
• EN300-698339
• J-019147

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	+	0.9530	95.30%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.4047	40.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7853	78.53%
P-glycoprotein inhibitior	-	0.9746	97.46%
P-glycoprotein substrate	-	0.9738	97.38%
CYP3A4 substrate	-	0.7501	75.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6587	65.87%
CYP3A4 inhibition	-	0.8418	84.18%
CYP2C9 inhibition	-	0.8640	86.40%
CYP2C19 inhibition	-	0.7676	76.76%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.6052	60.52%
CYP2C8 inhibition	-	0.8919	89.19%
CYP inhibitory promiscuity	-	0.5517	55.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6064	60.64%
Carcinogenicity (trinary)	Warning	0.5000	50.00%
Eye corrosion	+	0.9948	99.48%
Eye irritation	+	0.9971	99.71%
Skin irritation	+	0.9124	91.24%
Skin corrosion	+	0.5289	52.89%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5832	58.32%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.9875	98.75%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5882	58.82%
Acute Oral Toxicity (c)	III	0.7151	71.51%
Estrogen receptor binding	-	0.8373	83.73%
Androgen receptor binding	-	0.8753	87.53%
Thyroid receptor binding	-	0.9091	90.91%
Glucocorticoid receptor binding	-	0.8505	85.05%
Aromatase binding	-	0.6769	67.69%
PPAR gamma	-	0.8348	83.48%
Honey bee toxicity	-	0.8690	86.90%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.9773	97.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	91.71%	92.51%
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL240	Q12809	HERG	88.52%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.93%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.64%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.49%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.72%	95.50%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 76851
• NPASS: NPC250855