Hexamethylbenzene

Details

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Internal ID b242f8e1-e842-4626-970a-8d7126be0664
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name 1,2,3,4,5,6-hexamethylbenzene
SMILES (Canonical) CC1=C(C(=C(C(=C1C)C)C)C)C
SMILES (Isomeric) CC1=C(C(=C(C(=C1C)C)C)C)C
InChI InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
InChI Key YUWFEBAXEOLKSG-UHFFFAOYSA-N
Popularity 1,096 references in papers

Physical and Chemical Properties

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Molecular Formula C12H18
Molecular Weight 162.27 g/mol
Exact Mass 162.140850574 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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87-85-4
Mellitene
Benzene, hexamethyl-
1,2,3,4,5,6-Hexamethylbenzene
Hexamethyl benzene
Hexamethylbenzol
NSC 3838
EINECS 201-777-0
AI3-03275
CHEBI:39001
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Hexamethylbenzene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 + 0.5759 57.59%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.9286 92.86%
Subcellular localzation Mitochondria 0.5629 56.29%
OATP2B1 inhibitior - 0.8672 86.72%
OATP1B1 inhibitior + 0.9663 96.63%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9011 90.11%
P-glycoprotein inhibitior - 0.9555 95.55%
P-glycoprotein substrate - 0.9947 99.47%
CYP3A4 substrate - 0.8399 83.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.9374 93.74%
CYP2C9 inhibition - 0.9261 92.61%
CYP2C19 inhibition - 0.8939 89.39%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.6775 67.75%
CYP2C8 inhibition - 0.9964 99.64%
CYP inhibitory promiscuity - 0.6329 63.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5300 53.00%
Carcinogenicity (trinary) Warning 0.5220 52.20%
Eye corrosion + 0.9721 97.21%
Eye irritation + 0.9696 96.96%
Skin irritation + 0.9313 93.13%
Skin corrosion - 0.9713 97.13%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6785 67.85%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.8625 86.25%
skin sensitisation + 0.9512 95.12%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.6362 63.62%
Acute Oral Toxicity (c) III 0.6305 63.05%
Estrogen receptor binding - 0.7903 79.03%
Androgen receptor binding - 0.8153 81.53%
Thyroid receptor binding - 0.6982 69.82%
Glucocorticoid receptor binding - 0.7464 74.64%
Aromatase binding - 0.7517 75.17%
PPAR gamma - 0.8595 85.95%
Honey bee toxicity - 0.9743 97.43%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9604 96.04%

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
No predicted targets yet!

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.
Chrysanthemum indicum

Cross-Links

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PubChem 6908
NPASS NPC271559
LOTUS LTS0046685
wikiData Q413592