(Z)-1,3,4-tribromobut-3-en-2-one

Details

• Internal ID: 0b20cfac-2c2c-4dca-947b-5256b0f09a07
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones
• IUPAC Name: (Z)-1,3,4-tribromobut-3-en-2-one
• SMILES (Canonical): C(C(=O)C(=CBr)Br)Br
• SMILES (Isomeric): C(C(=O)/C(=C/Br)/Br)Br
• InChI: InChI=1S/C4H3Br3O/c5-1-3(7)4(8)2-6/h1H,2H2/b3-1-
• InChI Key: ARCXGYKRXLSYCC-IWQZZHSRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₃Br₃O
• Molecular Weight: 306.78 g/mol
• Exact Mass: 305.77135 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.7296	72.96%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6576	65.76%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8706	87.06%
P-glycoprotein inhibitior	-	0.9847	98.47%
P-glycoprotein substrate	-	0.9896	98.96%
CYP3A4 substrate	-	0.7526	75.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8299	82.99%
CYP3A4 inhibition	-	0.9249	92.49%
CYP2C9 inhibition	-	0.8327	83.27%
CYP2C19 inhibition	-	0.6709	67.09%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	+	0.5281	52.81%
CYP2C8 inhibition	-	0.9686	96.86%
CYP inhibitory promiscuity	-	0.6727	67.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6759	67.59%
Carcinogenicity (trinary)	Non-required	0.5070	50.70%
Eye corrosion	+	0.9958	99.58%
Eye irritation	+	0.9744	97.44%
Skin irritation	+	0.8581	85.81%
Skin corrosion	+	0.9800	98.00%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7427	74.27%
Micronuclear	-	0.7526	75.26%
Hepatotoxicity	+	0.7303	73.03%
skin sensitisation	+	0.6423	64.23%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5135	51.35%
Acute Oral Toxicity (c)	II	0.6716	67.16%
Estrogen receptor binding	-	0.9483	94.83%
Androgen receptor binding	-	0.9441	94.41%
Thyroid receptor binding	-	0.9072	90.72%
Glucocorticoid receptor binding	-	0.9493	94.93%
Aromatase binding	-	0.8574	85.74%
PPAR gamma	-	0.8468	84.68%
Honey bee toxicity	-	0.8463	84.63%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.5191	51.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.42%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.20%	91.24%

Plants that contains it

• Ainsliaea dissecta
• Platycarphella carlinoides
• Pulicaria dysenterica
• Uncaria homomalla

Cross-Links

• PubChem: 23426736
• NPASS: NPC215394
• LOTUS: LTS0205752
• wikiData: Q104917239