3-Bromofluoranthene

Details

• 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

• 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

• 13438-50-1
• Fluoranthene, 3-bromo-
• 4-bromo-fluoranthene
• 3-Bromo-fluoranthene
• SCHEMBL663504
• DTXSID90529497
• WCXFCLXZMIFHBU-UHFFFAOYSA-N
• AMY15174
• MFCD07787460
• AKOS015834689
• AS-3074
• SB66683
• B4599
• CS-0155949
• FT-0747057
• A19578

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Pinellia ternata

Cross-Links

• PubChem: 13221800
• NPASS: NPC264326