Furoquinoline

Details

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Internal ID 8c7dcad6-7535-4f0b-9641-cadee18d8fea
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives
IUPAC Name furo[2,3-h]quinoline
SMILES (Canonical) C1=CC2=C(C3=C(C=C2)OC=C3)N=C1
SMILES (Isomeric) C1=CC2=C(C3=C(C=C2)OC=C3)N=C1
InChI InChI=1S/C11H7NO/c1-2-8-3-4-10-9(5-7-13-10)11(8)12-6-1/h1-7H
InChI Key NBIQERZFHYWUCH-UHFFFAOYSA-N
Popularity 272 references in papers

Physical and Chemical Properties

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Molecular Formula C11H7NO
Molecular Weight 169.18 g/mol
Exact Mass 169.052763847 g/mol
Topological Polar Surface Area (TPSA) 26.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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SCHEMBL917729

2D Structure

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2D Structure of Furoquinoline

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 + 0.7568 75.68%
Blood Brain Barrier + 0.8629 86.29%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5310 53.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9630 96.30%
OATP1B3 inhibitior + 0.9653 96.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7552 75.52%
P-glycoprotein inhibitior - 0.9620 96.20%
P-glycoprotein substrate - 0.9485 94.85%
CYP3A4 substrate - 0.6512 65.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7224 72.24%
CYP3A4 inhibition - 0.7118 71.18%
CYP2C9 inhibition - 0.7583 75.83%
CYP2C19 inhibition + 0.7939 79.39%
CYP2D6 inhibition + 0.5685 56.85%
CYP1A2 inhibition + 0.9567 95.67%
CYP2C8 inhibition - 0.6363 63.63%
CYP inhibitory promiscuity - 0.5712 57.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4649 46.49%
Eye corrosion - 0.9709 97.09%
Eye irritation + 0.9360 93.60%
Skin irritation + 0.6875 68.75%
Skin corrosion - 0.9706 97.06%
Ames mutagenesis + 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4947 49.47%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8117 81.17%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity - 0.5831 58.31%
Acute Oral Toxicity (c) III 0.7283 72.83%
Estrogen receptor binding + 0.8065 80.65%
Androgen receptor binding + 0.7208 72.08%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.7886 78.86%
PPAR gamma + 0.7090 70.90%
Honey bee toxicity - 0.9291 92.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.8316 83.16%

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
CHEMBL1951 P21397 Monoamine oxidase A 96.77% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.13% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.86% 94.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 89.86% 94.03%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.45% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.94% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.11% 96.00%
CHEMBL3524 P56524 Histone deacetylase 4 86.02% 92.97%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.52% 93.65%
CHEMBL288 Q08499 Phosphodiesterase 4D 84.42% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 82.44% 94.73%
CHEMBL3706 P78536 ADAM17 81.78% 90.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.75% 88.42%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.44% 85.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 81.19% 85.49%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.63% 96.47%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 80.54% 88.00%

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.
Ravenia spectabilis

Cross-Links

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PubChem 66842489
LOTUS LTS0167902
wikiData Q105176799