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8-Chlorochimaphilin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 65a94f86-9756-4447-a0b1-d1bbfb6c9e29
Taxonomy Benzenoids > Naphthalenes > Naphthoquinones
IUPAC Name 8-chloro-2,7-dimethylnaphthalene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H9ClO2/c1-6-3-4-8-9(14)5-7(2)12(15)10(8)11(6)13/h3-5H,1-2H3
InChI Key YCCXVFNHLXWDSE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H9ClO2
Molecular Weight 220.65 g/mol
Exact Mass 220.0291072 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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CHEMBL487352
8-chloro-2,7-dimethylnaphthalene-1,4-dione

2D Structure

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2D Structure of 8-Chlorochimaphilin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8796 87.96%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.7840 78.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9453 94.53%
OATP1B3 inhibitior + 0.9654 96.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6547 65.47%
P-glycoprotein inhibitior - 0.9638 96.38%
P-glycoprotein substrate - 0.9429 94.29%
CYP3A4 substrate - 0.5279 52.79%
CYP2C9 substrate - 0.8070 80.70%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition + 0.5328 53.28%
CYP2C9 inhibition + 0.9250 92.50%
CYP2C19 inhibition + 0.9096 90.96%
CYP2D6 inhibition + 0.7838 78.38%
CYP1A2 inhibition + 0.7660 76.60%
CYP2C8 inhibition - 0.8829 88.29%
CYP inhibitory promiscuity + 0.8482 84.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7270 72.70%
Carcinogenicity (trinary) Non-required 0.5557 55.57%
Eye corrosion - 0.9679 96.79%
Eye irritation + 0.8427 84.27%
Skin irritation + 0.5628 56.28%
Skin corrosion - 0.8834 88.34%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7340 73.40%
Micronuclear - 0.5829 58.29%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation + 0.8499 84.99%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.8118 81.18%
Acute Oral Toxicity (c) II 0.6219 62.19%
Estrogen receptor binding - 0.5138 51.38%
Androgen receptor binding + 0.6156 61.56%
Thyroid receptor binding - 0.7370 73.70%
Glucocorticoid receptor binding - 0.5451 54.51%
Aromatase binding + 0.5526 55.26%
PPAR gamma - 0.6648 66.48%
Honey bee toxicity - 0.9349 93.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.25% 85.94%
CHEMBL2581 P07339 Cathepsin D 94.98% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.09% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.89% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 90.04% 94.73%
CHEMBL3180 O00748 Carboxylesterase 2 85.88% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.20% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.33% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 80.54% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.06% 86.33%

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.
Moneses uniflora

Cross-Links

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PubChem 10376193
LOTUS LTS0228943
wikiData Q105346212