CID 102442378

Details

• Internal ID: 7f3853ca-4049-4616-bd8d-b12ac6543f47
• Taxonomy: Organoheterocyclic compounds > Oxocins
• SMILES (Canonical): CCC(C1CC(C(CC2C(O1)CC(O2)C=C=CBr)O)O)Br
• SMILES (Isomeric): CC[C@@H]([C@@H]1C[C@H]([C@H](C[C@H]2[C@@H](O1)C[C@@H](O2)C=C=CBr)O)O)Br
• InChI: InChI=1S/C15H22Br2O4/c1-2-10(17)13-7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,18-19H,2,6-8H2,1H3/t3?,9-,10-,11+,12-,13-,14-,15-/m0/s1
• InChI Key: BKHFTVFNYNKPGW-HDMHDTNDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂Br₂O₄
• Molecular Weight: 426.14 g/mol
• Exact Mass: 425.98643 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	-	0.5747	57.47%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4444	44.44%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8859	88.59%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9250	92.50%
P-glycoprotein substrate	-	0.7511	75.11%
CYP3A4 substrate	+	0.5171	51.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7363	73.63%
CYP3A4 inhibition	-	0.8661	86.61%
CYP2C9 inhibition	-	0.8234	82.34%
CYP2C19 inhibition	-	0.7266	72.66%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.7321	73.21%
CYP2C8 inhibition	-	0.8747	87.47%
CYP inhibitory promiscuity	-	0.8559	85.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8671	86.71%
Carcinogenicity (trinary)	Danger	0.4608	46.08%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9816	98.16%
Skin irritation	-	0.6992	69.92%
Skin corrosion	-	0.8983	89.83%
Ames mutagenesis	+	0.5556	55.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5073	50.73%
skin sensitisation	-	0.7624	76.24%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6483	64.83%
Acute Oral Toxicity (c)	III	0.5089	50.89%
Estrogen receptor binding	+	0.6612	66.12%
Androgen receptor binding	-	0.6851	68.51%
Thyroid receptor binding	+	0.5554	55.54%
Glucocorticoid receptor binding	+	0.6526	65.26%
Aromatase binding	-	0.5220	52.20%
PPAR gamma	+	0.6151	61.51%
Honey bee toxicity	-	0.6806	68.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8613	86.13%

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	98.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.08%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.86%	95.58%
CHEMBL226	P30542	Adenosine A1 receptor	90.19%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.18%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	88.52%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.08%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.80%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.47%	98.75%
CHEMBL206	P03372	Estrogen receptor alpha	82.12%	97.64%
CHEMBL2581	P07339	Cathepsin D	80.62%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.18%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102442378
• LOTUS: LTS0102940
• wikiData: Q104937579