2-[[3-(3-Bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl thiocyanate

Details

• Internal ID: c31ef42f-0776-4ce4-adc1-60373f9d4560
• IUPAC Name: 2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl thiocyanate
• SMILES (Canonical): C1=CC(=C(C=C1CC(=NO)C(=O)NCCSC#N)Br)O
• SMILES (Isomeric): C1=CC(=C(C=C1CC(=NO)C(=O)NCCSC#N)Br)O
• InChI: InChI=1S/C12H12BrN3O3S/c13-9-5-8(1-2-11(9)17)6-10(16-19)12(18)15-3-4-20-7-14/h1-2,5,17,19H,3-4,6H2,(H,15,18)
• InChI Key: SVGNIFACXZRQJR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂BrN₃O₃S
• Molecular Weight: 358.21 g/mol
• Exact Mass: 356.97828 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9641	96.41%
Caco-2	-	0.7291	72.91%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8034	80.34%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5536	55.36%
P-glycoprotein inhibitior	-	0.9530	95.30%
P-glycoprotein substrate	-	0.7644	76.44%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8057	80.57%
CYP2D6 substrate	-	0.8244	82.44%
CYP3A4 inhibition	-	0.6714	67.14%
CYP2C9 inhibition	-	0.6957	69.57%
CYP2C19 inhibition	-	0.5884	58.84%
CYP2D6 inhibition	-	0.7772	77.72%
CYP1A2 inhibition	+	0.5413	54.13%
CYP2C8 inhibition	-	0.6015	60.15%
CYP inhibitory promiscuity	-	0.5776	57.76%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5933	59.33%
Carcinogenicity (trinary)	Non-required	0.6036	60.36%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8805	88.05%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6990	69.90%
Micronuclear	+	0.7668	76.68%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7987	79.87%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6567	65.67%
Acute Oral Toxicity (c)	III	0.6050	60.50%
Estrogen receptor binding	+	0.5877	58.77%
Androgen receptor binding	+	0.6798	67.98%
Thyroid receptor binding	+	0.7348	73.48%
Glucocorticoid receptor binding	+	0.7473	74.73%
Aromatase binding	-	0.5101	51.01%
PPAR gamma	+	0.8669	86.69%
Honey bee toxicity	-	0.7981	79.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7023	70.23%

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	97.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.15%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.87%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.12%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.94%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.56%	94.42%
CHEMBL4208	P20618	Proteasome component C5	85.34%	90.00%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	84.28%	90.48%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.20%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.60%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.63%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.78%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73825225
• LOTUS: LTS0095586
• wikiData: Q105261968