Hzfhhzzvjkbrqc-uhfffaoysa-

Details

• Internal ID: adc1c06f-8d97-48ac-bdcc-c1466d5880d0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 7-bromo-2-methyl-2-(4-methylpent-3-enyl)chromen-6-ol
• InChI: InChI=1S/C16H19BrO2/c1-11(2)5-4-7-16(3)8-6-12-9-14(18)13(17)10-15(12)19-16/h5-6,8-10,18H,4,7H2,1-3H3
• InChI Key: HZFHHZZVJKBRQC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₉BrO₂
• Molecular Weight: 323.22 g/mol
• Exact Mass: 322.05684 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.07
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• HZFHHZZVJKBRQC-UHFFFAOYSA-
• DB-356084
• 2-Methyl -2-(4-methyl-3-pentenyl)-7-bromo-2h-1-benzopyran-6-ol
• InChI=1/C16H19BrO2/c1-11(2)5-4-7-16(3)8-6-12-9-14(18)13(17)10-15(12)19-16/h5-6,8-10,18H,4,7H2,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8762	87.62%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5336	53.36%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8544	85.44%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6515	65.15%
P-glycoprotein inhibitior	-	0.9283	92.83%
P-glycoprotein substrate	-	0.7958	79.58%
CYP3A4 substrate	+	0.5367	53.67%
CYP2C9 substrate	+	0.7867	78.67%
CYP2D6 substrate	+	0.3706	37.06%
CYP3A4 inhibition	-	0.6010	60.10%
CYP2C9 inhibition	+	0.5538	55.38%
CYP2C19 inhibition	-	0.5437	54.37%
CYP2D6 inhibition	-	0.8071	80.71%
CYP1A2 inhibition	-	0.5484	54.84%
CYP2C8 inhibition	+	0.4575	45.75%
CYP inhibitory promiscuity	+	0.7151	71.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8582	85.82%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.5087	50.87%
Skin irritation	-	0.6819	68.19%
Skin corrosion	-	0.9096	90.96%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5730	57.30%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7410	74.10%
Acute Oral Toxicity (c)	III	0.6456	64.56%
Estrogen receptor binding	+	0.8487	84.87%
Androgen receptor binding	-	0.7731	77.31%
Thyroid receptor binding	+	0.7765	77.65%
Glucocorticoid receptor binding	+	0.7124	71.24%
Aromatase binding	+	0.5947	59.47%
PPAR gamma	+	0.7633	76.33%
Honey bee toxicity	-	0.9113	91.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	99.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.96%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.85%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.38%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.20%	83.57%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.70%	85.30%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.11%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.03%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.24%	95.93%
CHEMBL4208	P20618	Proteasome component C5	84.18%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.87%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13893960
• LOTUS: LTS0258049
• wikiData: Q105035645