1-[(1R)-3,3-dimethylcyclohexyl]-4-methylbenzene

Details

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Internal ID 273bbdc4-6afa-486e-9068-e84f9e40d381
Taxonomy Benzenoids > Benzene and substituted derivatives > Toluenes
IUPAC Name 1-[(1R)-3,3-dimethylcyclohexyl]-4-methylbenzene
SMILES (Canonical) CC1=CC=C(C=C1)C2CCCC(C2)(C)C
SMILES (Isomeric) CC1=CC=C(C=C1)[C@@H]2CCCC(C2)(C)C
InChI InChI=1S/C15H22/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m1/s1
InChI Key WTMPNKMDSOAALU-CQSZACIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22
Molecular Weight 202.33 g/mol
Exact Mass 202.172150702 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.68
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(1R)-3,3-dimethylcyclohexyl]-4-methylbenzene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.9199 91.99%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5370 53.70%
OATP2B1 inhibitior - 0.8536 85.36%
OATP1B1 inhibitior + 0.9311 93.11%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8028 80.28%
P-glycoprotein inhibitior - 0.9298 92.98%
P-glycoprotein substrate - 0.9643 96.43%
CYP3A4 substrate - 0.5382 53.82%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.6823 68.23%
CYP3A4 inhibition - 0.9399 93.99%
CYP2C9 inhibition - 0.8496 84.96%
CYP2C19 inhibition - 0.8839 88.39%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition - 0.8815 88.15%
CYP inhibitory promiscuity - 0.7223 72.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.4862 48.62%
Eye corrosion - 0.6023 60.23%
Eye irritation + 0.5563 55.63%
Skin irritation - 0.7321 73.21%
Skin corrosion - 0.9719 97.19%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3665 36.65%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5070 50.70%
skin sensitisation + 0.5851 58.51%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.5033 50.33%
Nephrotoxicity - 0.6842 68.42%
Acute Oral Toxicity (c) III 0.4846 48.46%
Estrogen receptor binding - 0.4892 48.92%
Androgen receptor binding - 0.6616 66.16%
Thyroid receptor binding - 0.5993 59.93%
Glucocorticoid receptor binding - 0.8383 83.83%
Aromatase binding - 0.6009 60.09%
PPAR gamma - 0.6431 64.31%
Honey bee toxicity - 0.9592 95.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8200 82.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL240 Q12809 HERG 97.86% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.28% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.04% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.50% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.28% 95.56%
CHEMBL2039 P27338 Monoamine oxidase B 85.98% 92.51%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.18% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 81.85% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 81.42% 91.49%

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.
Cupressus macrocarpa

Cross-Links

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PubChem 102207116
LOTUS LTS0138847
wikiData Q105312651