Benzene, 1,2-bis(1-buten-3-yl)-

Details

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Internal ID d4550882-53ca-4039-9597-4ea623e7be13
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name 1,2-bis(but-3-en-2-yl)benzene
SMILES (Canonical) CC(C=C)C1=CC=CC=C1C(C)C=C
SMILES (Isomeric) CC(C=C)C1=CC=CC=C1C(C)C=C
InChI InChI=1S/C14H18/c1-5-11(3)13-9-7-8-10-14(13)12(4)6-2/h5-12H,1-2H2,3-4H3
InChI Key VQDSDYULHIDXKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H18
Molecular Weight 186.29 g/mol
Exact Mass 186.140850574 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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VQDSDYULHIDXKS-UHFFFAOYSA-N
1,2-Bis(1-methyl-2-propenyl)benzene #

2D Structure

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2D Structure of Benzene, 1,2-bis(1-buten-3-yl)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 + 0.9009 90.09%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.4917 49.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9524 95.24%
OATP1B3 inhibitior + 0.9653 96.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9077 90.77%
P-glycoprotein inhibitior - 0.9416 94.16%
P-glycoprotein substrate - 0.9884 98.84%
CYP3A4 substrate - 0.7458 74.58%
CYP2C9 substrate - 0.7906 79.06%
CYP2D6 substrate - 0.7257 72.57%
CYP3A4 inhibition - 0.8865 88.65%
CYP2C9 inhibition - 0.8707 87.07%
CYP2C19 inhibition - 0.6666 66.66%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.5845 58.45%
CYP2C8 inhibition - 0.9716 97.16%
CYP inhibitory promiscuity - 0.5338 53.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.4788 47.88%
Eye corrosion + 0.9777 97.77%
Eye irritation + 0.9616 96.16%
Skin irritation + 0.8924 89.24%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3930 39.30%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.8000 80.00%
skin sensitisation + 0.9809 98.09%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity - 0.6698 66.98%
Acute Oral Toxicity (c) III 0.8037 80.37%
Estrogen receptor binding - 0.8194 81.94%
Androgen receptor binding - 0.7483 74.83%
Thyroid receptor binding - 0.7317 73.17%
Glucocorticoid receptor binding - 0.8685 86.85%
Aromatase binding - 0.6783 67.83%
PPAR gamma - 0.7423 74.23%
Honey bee toxicity - 0.7978 79.78%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9932 99.32%

Targets

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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
CHEMBL2581 P07339 Cathepsin D 91.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.12% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.97% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 83.87% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Panax ginseng

Cross-Links

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PubChem 582313
NPASS NPC146269