3-Methylbenzaldehyde

Details

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Internal ID f64c9958-ab46-45ca-a215-9e4e19280553
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
IUPAC Name 3-methylbenzaldehyde
SMILES (Canonical) CC1=CC(=CC=C1)C=O
SMILES (Isomeric) CC1=CC(=CC=C1)C=O
InChI InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChI Key OVWYEQOVUDKZNU-UHFFFAOYSA-N
Popularity 303 references in papers

Physical and Chemical Properties

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Molecular Formula C8H8O
Molecular Weight 120.15 g/mol
Exact Mass 120.057514874 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.81
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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M-TOLUALDEHYDE
620-23-5
3-tolualdehyde
Benzaldehyde, 3-methyl-
m-Methylbenzaldehyde
3-Tolylaldehyde
m-Tolyl aldehyde
m-Toluylaldehyde
3-methyl benzaldehyde
3-methyl-benzaldehyde
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-Methylbenzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.9569 95.69%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5828 58.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9250 92.50%
OATP1B3 inhibitior + 0.9742 97.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9130 91.30%
P-glycoprotein inhibitior - 0.9877 98.77%
P-glycoprotein substrate - 0.9812 98.12%
CYP3A4 substrate - 0.7286 72.86%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7537 75.37%
CYP3A4 inhibition - 0.9752 97.52%
CYP2C9 inhibition - 0.9726 97.26%
CYP2C19 inhibition - 0.9696 96.96%
CYP2D6 inhibition - 0.9729 97.29%
CYP1A2 inhibition - 0.6379 63.79%
CYP2C8 inhibition - 0.9241 92.41%
CYP inhibitory promiscuity - 0.8906 89.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5364 53.64%
Carcinogenicity (trinary) Non-required 0.6823 68.23%
Eye corrosion + 1.0000 100.00%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.9652 96.52%
Skin corrosion + 0.7710 77.10%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7948 79.48%
Micronuclear - 0.6841 68.41%
Hepatotoxicity + 0.7375 73.75%
skin sensitisation + 0.9708 97.08%
Respiratory toxicity - 0.9222 92.22%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity + 0.5816 58.16%
Acute Oral Toxicity (c) III 0.9410 94.10%
Estrogen receptor binding - 0.9594 95.94%
Androgen receptor binding - 0.9454 94.54%
Thyroid receptor binding - 0.8875 88.75%
Glucocorticoid receptor binding - 0.9338 93.38%
Aromatase binding - 0.8854 88.54%
PPAR gamma - 0.9118 91.18%
Honey bee toxicity - 0.9748 97.48%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7704 77.04%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.81% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.65% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 91.15% 91.49%
CHEMBL2581 P07339 Cathepsin D 90.88% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.46% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.99% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.15% 94.80%
CHEMBL3568 P29475 Nitric-oxide synthase, brain 80.44% 95.46%

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.
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera

Cross-Links

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PubChem 12105
NPASS NPC148450