(10S)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-10-carboxylic acid

Details

• Internal ID: 3f3f0071-3199-46bd-a385-7ef730949d31
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines
• IUPAC Name: (10S)-5,7-dioxo-1,3,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-10-carboxylic acid
• SMILES (Canonical): C1C(CN2C3=C(C(=O)NC2=O)N=CN31)C(=O)O
• SMILES (Isomeric): C1[C@@H](CN2C3=C(C(=O)NC2=O)N=CN31)C(=O)O
• InChI: InChI=1S/C9H8N4O4/c14-6-5-7-12(3-10-5)1-4(8(15)16)2-13(7)9(17)11-6/h3-4H,1-2H2,(H,15,16)(H,11,14,17)/t4-/m0/s1
• InChI Key: BLDDOUKBZZZLCG-BYPYZUCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈N₄O₄
• Molecular Weight: 236.18 g/mol
• Exact Mass: 236.05455475 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	-	0.7634	76.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7208	72.08%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9581	95.81%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8999	89.99%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.8358	83.58%
CYP3A4 substrate	-	0.5561	55.61%
CYP2C9 substrate	-	0.6176	61.76%
CYP2D6 substrate	-	0.8911	89.11%
CYP3A4 inhibition	-	0.7909	79.09%
CYP2C9 inhibition	-	0.8058	80.58%
CYP2C19 inhibition	-	0.8298	82.98%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.6699	66.99%
CYP2C8 inhibition	-	0.9463	94.63%
CYP inhibitory promiscuity	-	0.9511	95.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6463	64.63%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9463	94.63%
Skin irritation	-	0.8087	80.87%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7375	73.75%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.9016	90.16%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6424	64.24%
Acute Oral Toxicity (c)	III	0.6066	60.66%
Estrogen receptor binding	-	0.7016	70.16%
Androgen receptor binding	-	0.6424	64.24%
Thyroid receptor binding	-	0.7130	71.30%
Glucocorticoid receptor binding	-	0.7218	72.18%
Aromatase binding	-	0.5874	58.74%
PPAR gamma	-	0.5074	50.74%
Honey bee toxicity	-	0.9623	96.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7414	74.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.89%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.41%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	85.92%	95.48%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.10%	93.40%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	83.08%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.62%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.06%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.90%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.06%	98.95%

Plants that contains it

• Amaranthus retroflexus
• Artemisia alba
• Geigeria ornativa
• Santolina oblongifolia

Cross-Links

• PubChem: 163187483
• LOTUS: LTS0110147
• wikiData: Q105385511