4,6-Dinitro-O-cresol

Details

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Internal ID 23f3de4e-624a-4380-9c45-e29603510be3
Taxonomy Benzenoids > Phenols > Nitrophenols > Dinitrophenols
IUPAC Name 2-methyl-4,6-dinitrophenol
SMILES (Canonical) CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
SMILES (Isomeric) CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
InChI InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
InChI Key ZXVONLUNISGICL-UHFFFAOYSA-N
Popularity 873 references in papers

Physical and Chemical Properties

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Molecular Formula C7H6N2O5
Molecular Weight 198.13 g/mol
Exact Mass 198.02767130 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.52
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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4,6-DINITRO-O-CRESOL
DNOC
534-52-1
Antinonnin
Dinitrocresol
Dinitro
Sinox
Antinonin
Degrassan
Dekrysil
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4,6-Dinitro-O-cresol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9397 93.97%
Caco-2 + 0.5582 55.82%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.8571 85.71%
Subcellular localzation Mitochondria 0.7764 77.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4819 48.19%
OATP1B3 inhibitior + 0.9489 94.89%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9383 93.83%
P-glycoprotein inhibitior - 0.9688 96.88%
P-glycoprotein substrate - 0.9848 98.48%
CYP3A4 substrate - 0.5630 56.30%
CYP2C9 substrate - 0.6379 63.79%
CYP2D6 substrate - 0.8395 83.95%
CYP3A4 inhibition - 0.9034 90.34%
CYP2C9 inhibition + 0.6619 66.19%
CYP2C19 inhibition - 0.7996 79.96%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition + 0.5329 53.29%
CYP2C8 inhibition - 0.8703 87.03%
CYP inhibitory promiscuity - 0.7717 77.17%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) + 0.5034 50.34%
Carcinogenicity (trinary) Non-required 0.4784 47.84%
Eye corrosion - 0.9877 98.77%
Eye irritation + 0.9521 95.21%
Skin irritation + 0.8209 82.09%
Skin corrosion - 0.8549 85.49%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8377 83.77%
Micronuclear + 1.0000 100.00%
Hepatotoxicity + 0.8425 84.25%
skin sensitisation + 0.5532 55.32%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity - 0.8697 86.97%
Nephrotoxicity + 0.4938 49.38%
Acute Oral Toxicity (c) I 0.6132 61.32%
Estrogen receptor binding - 0.4806 48.06%
Androgen receptor binding + 0.6579 65.79%
Thyroid receptor binding + 0.5363 53.63%
Glucocorticoid receptor binding + 0.8605 86.05%
Aromatase binding - 0.8446 84.46%
PPAR gamma - 0.4845 48.45%
Honey bee toxicity - 0.9769 97.69%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.9000 90.00%
Fish aquatic toxicity + 0.9273 92.73%

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 93.85% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.62% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.56% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.48% 94.73%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.34% 83.57%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 82.98% 95.70%

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.
Corchorus capsularis

Cross-Links

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PubChem 10800
LOTUS LTS0008113
wikiData Q209437