Hemibastadin 1

Details

• Internal ID: e01575ce-cc40-4402-8596-42ee0923fea3
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: (2Z)-3-(3-bromo-4-hydroxyphenyl)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
• InChI: InChI=1S/C17H16Br2N2O4/c18-12-7-10(1-3-15(12)22)5-6-20-17(24)14(21-25)9-11-2-4-16(23)13(19)8-11/h1-4,7-8,22-23,25H,5-6,9H2,(H,20,24)/b21-14-
• InChI Key: XEBJFQMMTPIWKF-STZFKDTASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆Br₂N₂O₄
• Molecular Weight: 472.10 g/mol
• Exact Mass: 471.94563 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• CHEMBL460971

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9444	94.44%
Caco-2	-	0.8012	80.12%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8126	81.26%
OATP2B1 inhibitior	-	0.5714	57.14%
OATP1B1 inhibitior	+	0.9217	92.17%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6879	68.79%
P-glycoprotein inhibitior	-	0.8109	81.09%
P-glycoprotein substrate	-	0.7313	73.13%
CYP3A4 substrate	-	0.5547	55.47%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8187	81.87%
CYP3A4 inhibition	-	0.6950	69.50%
CYP2C9 inhibition	-	0.6838	68.38%
CYP2C19 inhibition	-	0.5443	54.43%
CYP2D6 inhibition	-	0.7106	71.06%
CYP1A2 inhibition	+	0.5694	56.94%
CYP2C8 inhibition	+	0.4473	44.73%
CYP inhibitory promiscuity	+	0.5745	57.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5621	56.21%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8580	85.80%
Skin irritation	-	0.7604	76.04%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7093	70.93%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8197	81.97%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8663	86.63%
Acute Oral Toxicity (c)	III	0.6399	63.99%
Estrogen receptor binding	+	0.8133	81.33%
Androgen receptor binding	+	0.7528	75.28%
Thyroid receptor binding	+	0.6512	65.12%
Glucocorticoid receptor binding	+	0.6592	65.92%
Aromatase binding	+	0.6835	68.35%
PPAR gamma	+	0.7815	78.15%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8875	88.75%

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	97.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.16%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.07%	90.00%
CHEMBL3959	P16083	Quinone reductase 2	86.02%	89.49%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	84.48%	94.01%
CHEMBL2535	P11166	Glucose transporter	83.88%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.57%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.44%	89.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.59%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15338206
• LOTUS: LTS0165772
• wikiData: Q104398749