Vibranether

Details

• Internal ID: 78a34a83-7a8d-41f5-a6c9-0c61389a912c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(2,2-dimethylchromen-6-yl)-1-methoxypropan-2-ol
• SMILES (Canonical): CC(C(C1=CC2=C(C=C1)OC(C=C2)(C)C)OC)O
• SMILES (Isomeric): CC(C(C1=CC2=C(C=C1)OC(C=C2)(C)C)OC)O
• InChI: InChI=1S/C15H20O3/c1-10(16)14(17-4)12-5-6-13-11(9-12)7-8-15(2,3)18-13/h5-10,14,16H,1-4H3
• InChI Key: UVJUTMTZGXQIAV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.8211	82.11%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7072	70.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9756	97.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8360	83.60%
P-glycoprotein inhibitior	-	0.9152	91.52%
P-glycoprotein substrate	-	0.7593	75.93%
CYP3A4 substrate	-	0.5347	53.47%
CYP2C9 substrate	-	0.6201	62.01%
CYP2D6 substrate	-	0.6585	65.85%
CYP3A4 inhibition	-	0.5577	55.77%
CYP2C9 inhibition	-	0.5965	59.65%
CYP2C19 inhibition	+	0.6697	66.97%
CYP2D6 inhibition	-	0.7251	72.51%
CYP1A2 inhibition	+	0.6195	61.95%
CYP2C8 inhibition	-	0.7789	77.89%
CYP inhibitory promiscuity	+	0.6909	69.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5964	59.64%
Eye corrosion	-	0.9682	96.82%
Eye irritation	-	0.6951	69.51%
Skin irritation	-	0.6811	68.11%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3684	36.84%
Micronuclear	-	0.5999	59.99%
Hepatotoxicity	-	0.8051	80.51%
skin sensitisation	-	0.6343	63.43%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6228	62.28%
Acute Oral Toxicity (c)	III	0.7475	74.75%
Estrogen receptor binding	-	0.4763	47.63%
Androgen receptor binding	-	0.6375	63.75%
Thyroid receptor binding	-	0.6314	63.14%
Glucocorticoid receptor binding	-	0.7969	79.69%
Aromatase binding	-	0.6074	60.74%
PPAR gamma	-	0.5786	57.86%
Honey bee toxicity	-	0.8096	80.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7929	79.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.22%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.60%	90.00%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.58%	90.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.50%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.71%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72708568
• LOTUS: LTS0150397
• wikiData: Q105141325