3,4-Dioxonaphthalen-1-olate

Details

• Internal ID: 22148813-cdaa-4266-aa28-d9ae2ceab900
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 3,4-dioxonaphthalen-1-olate
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CC(=O)C2=O)[O-]
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CC(=O)C2=O)[O-]
• InChI: InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H/p-1
• InChI Key: WVCHIGAIXREVNS-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₅O₃-
• Molecular Weight: 173.14 g/mol
• Exact Mass: 173.023869017 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8663	86.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7586	75.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9577	95.77%
OATP1B3 inhibitior	+	0.9768	97.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9269	92.69%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.9678	96.78%
CYP3A4 substrate	-	0.6673	66.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.8405	84.05%
CYP2C9 inhibition	+	0.7485	74.85%
CYP2C19 inhibition	-	0.6277	62.77%
CYP2D6 inhibition	-	0.8046	80.46%
CYP1A2 inhibition	+	0.9237	92.37%
CYP2C8 inhibition	-	0.9607	96.07%
CYP inhibitory promiscuity	+	0.6492	64.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8592	85.92%
Carcinogenicity (trinary)	Non-required	0.5004	50.04%
Eye corrosion	-	0.9380	93.80%
Eye irritation	+	0.9972	99.72%
Skin irritation	+	0.7326	73.26%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9237	92.37%
Micronuclear	+	0.5749	57.49%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.7072	70.72%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6487	64.87%
Acute Oral Toxicity (c)	II	0.3317	33.17%
Estrogen receptor binding	+	0.6406	64.06%
Androgen receptor binding	+	0.6101	61.01%
Thyroid receptor binding	+	0.5211	52.11%
Glucocorticoid receptor binding	-	0.5896	58.96%
Aromatase binding	-	0.5328	53.28%
PPAR gamma	+	0.6212	62.12%
Honey bee toxicity	-	0.6544	65.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9835	98.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.80%	85.94%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.22%	82.69%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.84%	96.67%
CHEMBL3180	O00748	Carboxylesterase 2	87.69%	90.00%

Plants that contains it

• Impatiens balsamina
• Lawsonia inermis
• Litsea pungens
• Piper longum

Cross-Links

• PubChem: 25202955
• NPASS: NPC102809