3,5-Dimethyl-4-methoxybenzoic acid

Details

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Internal ID 072f4a7c-681f-4491-9ad4-4314d2446404
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
IUPAC Name 4-methoxy-3,5-dimethylbenzoic acid
SMILES (Canonical) CC1=CC(=CC(=C1OC)C)C(=O)O
SMILES (Isomeric) CC1=CC(=CC(=C1OC)C)C(=O)O
InChI InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
InChI Key WXVQURJGDUNJCS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H12O3
Molecular Weight 180.20 g/mol
Exact Mass 180.078644241 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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21553-46-8
4-methoxy-3,5-dimethylbenzoic acid
3,5-Dimethyl-p-anisic acid
Benzoic acid, 4-methoxy-3,5-dimethyl-
MFCD00020309
3,5-Dimethyl anisic acid
3,5-Dimethyl-4-methoxybenzoicacid
SCHEMBL312132
DTXSID70175890
WXVQURJGDUNJCS-UHFFFAOYSA-N
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3,5-Dimethyl-4-methoxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 + 0.6642 66.42%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.9430 94.30%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.9730 97.30%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9416 94.16%
P-glycoprotein inhibitior - 0.9594 95.94%
P-glycoprotein substrate - 0.9911 99.11%
CYP3A4 substrate - 0.7679 76.79%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8782 87.82%
CYP3A4 inhibition - 0.9569 95.69%
CYP2C9 inhibition - 0.9803 98.03%
CYP2C19 inhibition - 0.9528 95.28%
CYP2D6 inhibition - 0.9700 97.00%
CYP1A2 inhibition - 0.8272 82.72%
CYP2C8 inhibition - 0.9201 92.01%
CYP inhibitory promiscuity - 0.9053 90.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6440 64.40%
Carcinogenicity (trinary) Non-required 0.6632 66.32%
Eye corrosion + 0.6766 67.66%
Eye irritation + 0.9784 97.84%
Skin irritation + 0.7213 72.13%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8231 82.31%
Micronuclear - 0.6293 62.93%
Hepatotoxicity + 0.6819 68.19%
skin sensitisation - 0.9430 94.30%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.7614 76.14%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity - 0.7473 74.73%
Acute Oral Toxicity (c) III 0.8373 83.73%
Estrogen receptor binding - 0.8466 84.66%
Androgen receptor binding - 0.8660 86.60%
Thyroid receptor binding - 0.8552 85.52%
Glucocorticoid receptor binding - 0.8740 87.40%
Aromatase binding - 0.6156 61.56%
PPAR gamma - 0.6647 66.47%
Honey bee toxicity - 0.9841 98.41%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.9300 93.00%
Fish aquatic toxicity + 0.9225 92.25%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.09% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.08% 99.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.51% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.00% 87.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.59% 96.95%
CHEMBL2535 P11166 Glucose transporter 82.18% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.17% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.66% 97.21%

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
Reynoutria japonica

Cross-Links

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PubChem 88944
NPASS NPC301164