(5R,6R)-8-Bromo-2-[(E)-chloromethylene]-5,6-dichloro-6-methyl-3,7-octadienal

Details

• Internal ID: 9400f0a7-1365-4e0d-a6e7-e102e9245106
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals
• IUPAC Name: (2E,3E,5R,6R,7E)-8-bromo-5,6-dichloro-2-(chloromethylidene)-6-methylocta-3,7-dienal
• SMILES (Canonical): CC(C=CBr)(C(C=CC(=CCl)C=O)Cl)Cl
• SMILES (Isomeric): C[C@@](/C=C/Br)([C@@H](/C=C/C(=C\Cl)/C=O)Cl)Cl
• InChI: InChI=1S/C10H10BrCl3O/c1-10(14,4-5-11)9(13)3-2-8(6-12)7-15/h2-7,9H,1H3/b3-2+,5-4+,8-6+/t9-,10-/m1/s1
• InChI Key: GKZINEHWKIQNIO-XUTKVCALSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀BrCl₃O
• Molecular Weight: 332.40 g/mol
• Exact Mass: 329.89806 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8195	81.95%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4793	47.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5875	58.75%
P-glycoprotein inhibitior	-	0.9657	96.57%
P-glycoprotein substrate	-	0.8751	87.51%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5984	59.84%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	-	0.8627	86.27%
CYP2C9 inhibition	-	0.7416	74.16%
CYP2C19 inhibition	-	0.7321	73.21%
CYP2D6 inhibition	-	0.9248	92.48%
CYP1A2 inhibition	-	0.7642	76.42%
CYP2C8 inhibition	-	0.8490	84.90%
CYP inhibitory promiscuity	-	0.8001	80.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6950	69.50%
Carcinogenicity (trinary)	Non-required	0.5305	53.05%
Eye corrosion	+	0.9544	95.44%
Eye irritation	-	0.6961	69.61%
Skin irritation	+	0.7841	78.41%
Skin corrosion	+	0.9916	99.16%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6806	68.06%
Micronuclear	-	0.5726	57.26%
Hepatotoxicity	+	0.7427	74.27%
skin sensitisation	+	0.8508	85.08%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.8465	84.65%
Nephrotoxicity	+	0.7012	70.12%
Acute Oral Toxicity (c)	III	0.6692	66.92%
Estrogen receptor binding	-	0.7048	70.48%
Androgen receptor binding	-	0.8808	88.08%
Thyroid receptor binding	-	0.5477	54.77%
Glucocorticoid receptor binding	+	0.5935	59.35%
Aromatase binding	-	0.5614	56.14%
PPAR gamma	+	0.5192	51.92%
Honey bee toxicity	-	0.5328	53.28%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8494	84.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.89%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.21%	95.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.34%	92.29%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.17%	95.69%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.30%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10568588
• LOTUS: LTS0045495
• wikiData: Q105010627