1-Methyl-4-(prop-1-en-2-yl)benzene

Details

Top
Internal ID 6b05cf09-3a92-448a-860e-e446c092c18f
Taxonomy Benzenoids > Benzene and substituted derivatives > Phenylpropenes
IUPAC Name 1-methyl-4-prop-1-en-2-ylbenzene
SMILES (Canonical) CC1=CC=C(C=C1)C(=C)C
SMILES (Isomeric) CC1=CC=C(C=C1)C(=C)C
InChI InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3
InChI Key MMSLOZQEMPDGPI-UHFFFAOYSA-N
Popularity 162 references in papers

Physical and Chemical Properties

Top
Molecular Formula C10H12
Molecular Weight 132.20 g/mol
Exact Mass 132.093900383 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
1-Methyl-4-(prop-1-en-2-yl)benzene
4-Isopropenyltoluene
alpha,p-Dimethylstyrene
Dehydro-p-cymene
2-P-Tolylpropene
1-Methyl-4-(1-methylethenyl)benzene
1-Methyl-4-isopropenylbenzene
4-Methylisopropenylbenzene
2-(P-Methylphenyl)propene
p-cymenene
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 1-Methyl-4-(prop-1-en-2-yl)benzene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.9786 97.86%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.5436 54.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9510 95.10%
OATP1B3 inhibitior + 0.9611 96.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8463 84.63%
P-glycoprotein inhibitior - 0.9804 98.04%
P-glycoprotein substrate - 0.9798 97.98%
CYP3A4 substrate - 0.7764 77.64%
CYP2C9 substrate - 0.7067 70.67%
CYP2D6 substrate - 0.7432 74.32%
CYP3A4 inhibition - 0.7268 72.68%
CYP2C9 inhibition - 0.8891 88.91%
CYP2C19 inhibition - 0.6938 69.38%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.7243 72.43%
CYP2C8 inhibition - 0.9114 91.14%
CYP inhibitory promiscuity - 0.5374 53.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5964 59.64%
Carcinogenicity (trinary) Warning 0.5117 51.17%
Eye corrosion + 0.9657 96.57%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.8164 81.64%
Skin corrosion - 0.9543 95.43%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6865 68.65%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.9375 93.75%
skin sensitisation + 0.9823 98.23%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.6461 64.61%
Acute Oral Toxicity (c) III 0.8147 81.47%
Estrogen receptor binding - 0.8715 87.15%
Androgen receptor binding - 0.8468 84.68%
Thyroid receptor binding - 0.8336 83.36%
Glucocorticoid receptor binding - 0.9205 92.05%
Aromatase binding - 0.7278 72.78%
PPAR gamma - 0.8476 84.76%
Honey bee toxicity - 0.9801 98.01%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9881 98.81%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 95.44% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.78% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 82.29% 94.73%
CHEMBL2581 P07339 Cathepsin D 80.56% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.13% 97.21%

Cross-Links

Top
PubChem 62385
NPASS NPC233209
LOTUS LTS0192039
wikiData Q105139943