4b-hydroxy-10b,12-dihydro-6H-quinolino[4,3-c]quinoline-5,11-dione

Details

• Internal ID: 03578985-87c5-4fc2-aa8a-56706524506b
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
• IUPAC Name: 4b-hydroxy-10b,12-dihydro-6H-quinolino[4,3-c]quinoline-5,11-dione
• InChI: InChI=1S/C16H12N2O3/c19-14-13-9-5-1-3-7-11(9)18-15(20)16(13,21)10-6-2-4-8-12(10)17-14/h1-8,13,21H,(H,17,19)(H,18,20)
• InChI Key: TVQHIBBITLLBPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂N₂O₃
• Molecular Weight: 280.28 g/mol
• Exact Mass: 280.08479225 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8423	84.23%
Caco-2	+	0.5612	56.12%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7174	71.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9317	93.17%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4627	46.27%
P-glycoprotein inhibitior	-	0.8182	81.82%
P-glycoprotein substrate	-	0.8383	83.83%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.8015	80.15%
CYP3A4 inhibition	-	0.9293	92.93%
CYP2C9 inhibition	-	0.7878	78.78%
CYP2C19 inhibition	-	0.7925	79.25%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.5438	54.38%
CYP2C8 inhibition	-	0.8015	80.15%
CYP inhibitory promiscuity	-	0.8325	83.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7225	72.25%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.8720	87.20%
Skin irritation	-	0.8151	81.51%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8010	80.10%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8927	89.27%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5739	57.39%
Acute Oral Toxicity (c)	III	0.4845	48.45%
Estrogen receptor binding	+	0.8233	82.33%
Androgen receptor binding	+	0.7047	70.47%
Thyroid receptor binding	+	0.6337	63.37%
Glucocorticoid receptor binding	+	0.8260	82.60%
Aromatase binding	+	0.8511	85.11%
PPAR gamma	+	0.8810	88.10%
Honey bee toxicity	-	0.9030	90.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.6159	61.59%

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	97.47%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.12%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.36%	82.69%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.72%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.46%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.71%	94.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.21%	93.03%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.80%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.71%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	81.43%	92.97%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162883610
• LOTUS: LTS0144879
• wikiData: Q104197869