6h,12h-Dibenzo[b,f][1,5]dioxocine

Details

• Internal ID: d5acb05c-95bd-4ec1-9bc3-b17c42b9e48b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: 6,12-dihydrobenzo[c][1,5]benzodioxocine
• InChI: InChI=1S/C14H12O2/c1-3-7-13-11(5-1)9-15-14-8-4-2-6-12(14)10-16-13/h1-8H,9-10H2
• InChI Key: QULPROSNMUEIGQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₂
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.083729621 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 6h,12h-dibenzo[b,f][1,5]dioxocine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9097	90.97%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5760	57.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9765	97.65%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6293	62.93%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.9857	98.57%
CYP3A4 substrate	-	0.7632	76.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4574	45.74%
CYP3A4 inhibition	-	0.9620	96.20%
CYP2C9 inhibition	-	0.5987	59.87%
CYP2C19 inhibition	+	0.8226	82.26%
CYP2D6 inhibition	-	0.7736	77.36%
CYP1A2 inhibition	+	0.8810	88.10%
CYP2C8 inhibition	-	0.9843	98.43%
CYP inhibitory promiscuity	+	0.6665	66.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7613	76.13%
Carcinogenicity (trinary)	Non-required	0.5865	58.65%
Eye corrosion	-	0.9265	92.65%
Eye irritation	+	0.9883	98.83%
Skin irritation	+	0.5988	59.88%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5639	56.39%
Micronuclear	+	0.5342	53.42%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.6856	68.56%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5636	56.36%
Acute Oral Toxicity (c)	III	0.7139	71.39%
Estrogen receptor binding	+	0.7700	77.00%
Androgen receptor binding	-	0.6302	63.02%
Thyroid receptor binding	-	0.5956	59.56%
Glucocorticoid receptor binding	-	0.6913	69.13%
Aromatase binding	+	0.7443	74.43%
PPAR gamma	+	0.6504	65.04%
Honey bee toxicity	-	0.9224	92.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.8794	87.94%

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	93.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	84.67%	92.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.70%	93.81%

Plants that contains it

• Colchicum decaisnei

Cross-Links

• PubChem: 24786842
• LOTUS: LTS0144688
• wikiData: Q105228261