CID 163189054

Details

• Internal ID: 4b63d9a4-77bc-4be5-aec6-886eb364c3f1
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1R,2S)-1-[(1S,2R)-2-[(2R,3aS,6aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-yl]cyclopropyl]-1-chloropropan-2-ol
• InChI: InChI=1S/C15H17Br2ClO3/c1-7(19)13(18)9-6-10(9)14-12(17)15-11(21-14)5-8(20-15)3-2-4-16/h3-4,7-11,13,15,19H,5-6H2,1H3/t2?,7-,8-,9-,10+,11-,13-,15+/m0/s1
• InChI Key: NPYXITOJUNTZLO-JSPQHUIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇Br₂ClO₃
• Molecular Weight: 440.55 g/mol
• Exact Mass: 439.92125 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9927	99.27%
Caco-2	-	0.7395	73.95%
Blood Brain Barrier	+	0.7771	77.71%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4772	47.72%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5844	58.44%
P-glycoprotein inhibitior	-	0.8789	87.89%
P-glycoprotein substrate	-	0.7038	70.38%
CYP3A4 substrate	+	0.5736	57.36%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.7587	75.87%
CYP3A4 inhibition	-	0.8061	80.61%
CYP2C9 inhibition	-	0.6247	62.47%
CYP2C19 inhibition	-	0.5950	59.50%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	-	0.5731	57.31%
CYP2C8 inhibition	-	0.6117	61.17%
CYP inhibitory promiscuity	+	0.6237	62.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6952	69.52%
Carcinogenicity (trinary)	Danger	0.5960	59.60%
Eye corrosion	-	0.9534	95.34%
Eye irritation	-	0.9788	97.88%
Skin irritation	-	0.6518	65.18%
Skin corrosion	-	0.8357	83.57%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5665	56.65%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7257	72.57%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.8304	83.04%
Acute Oral Toxicity (c)	III	0.4170	41.70%
Estrogen receptor binding	+	0.6032	60.32%
Androgen receptor binding	+	0.6066	60.66%
Thyroid receptor binding	+	0.6698	66.98%
Glucocorticoid receptor binding	+	0.5400	54.00%
Aromatase binding	-	0.4922	49.22%
PPAR gamma	+	0.6410	64.10%
Honey bee toxicity	-	0.7077	70.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.7223	72.23%

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	93.82%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.66%	95.58%
CHEMBL221	P23219	Cyclooxygenase-1	92.14%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.44%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.57%	97.09%
CHEMBL3837	P07711	Cathepsin L	89.51%	96.61%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.95%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.94%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.43%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.42%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.70%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.56%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.17%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189054
• LOTUS: LTS0168443
• wikiData: Q105183569