3-Bromofluoranthene

Details

Top
Internal ID 694d96f2-bdad-4910-9720-3853e55f7dbb
Taxonomy Benzenoids > Naphthalenes
IUPAC Name 3-bromofluoranthene
SMILES (Canonical) C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)Br
SMILES (Isomeric) C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)Br
InChI InChI=1S/C16H9Br/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
InChI Key WCXFCLXZMIFHBU-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H9Br
Molecular Weight 281.15 g/mol
Exact Mass 279.98876 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
13438-50-1
Fluoranthene, 3-bromo-
4-bromo-fluoranthene
3-Bromo-fluoranthene
SCHEMBL663504
DTXSID90529497
WCXFCLXZMIFHBU-UHFFFAOYSA-N
AMY15174
MFCD07787460
AKOS015834689
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 3-Bromofluoranthene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.8752 87.52%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.7536 75.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9431 94.31%
OATP1B3 inhibitior + 0.9568 95.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.5697 56.97%
P-glycoprotein inhibitior - 0.9096 90.96%
P-glycoprotein substrate - 0.9129 91.29%
CYP3A4 substrate - 0.5997 59.97%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.6725 67.25%
CYP3A4 inhibition - 0.6921 69.21%
CYP2C9 inhibition + 0.6604 66.04%
CYP2C19 inhibition + 0.6899 68.99%
CYP2D6 inhibition - 0.8943 89.43%
CYP1A2 inhibition + 0.9401 94.01%
CYP2C8 inhibition - 0.6995 69.95%
CYP inhibitory promiscuity + 0.6978 69.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5950 59.50%
Carcinogenicity (trinary) Non-required 0.4337 43.37%
Eye corrosion + 0.6873 68.73%
Eye irritation + 0.9687 96.87%
Skin irritation + 0.8075 80.75%
Skin corrosion - 0.7987 79.87%
Ames mutagenesis + 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6662 66.62%
Micronuclear - 0.6256 62.56%
Hepatotoxicity + 0.7823 78.23%
skin sensitisation + 0.6880 68.80%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity - 0.5933 59.33%
Acute Oral Toxicity (c) III 0.7839 78.39%
Estrogen receptor binding + 0.9302 93.02%
Androgen receptor binding + 0.7515 75.15%
Thyroid receptor binding + 0.8256 82.56%
Glucocorticoid receptor binding + 0.9297 92.97%
Aromatase binding + 0.8555 85.55%
PPAR gamma + 0.9461 94.61%
Honey bee toxicity - 0.8304 83.04%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.9200 92.00%
Fish aquatic toxicity + 0.9963 99.63%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.45% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.86% 98.95%
CHEMBL240 Q12809 HERG 89.50% 89.76%
CHEMBL1907 P15144 Aminopeptidase N 88.69% 93.31%
CHEMBL2535 P11166 Glucose transporter 88.23% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 87.82% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 87.37% 90.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.15% 89.62%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.21% 85.94%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.87% 96.67%

Plants that contains it

Top
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.
Pinellia ternata

Cross-Links

Top
PubChem 13221800
NPASS NPC264326