6,8,9,11-Tetrahydro-7H-pyrido[2,1-b]quinazoline

Details

• Internal ID: 5aa4d881-d99f-435b-8a7c-e6c044afe025
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
• SMILES (Canonical): C1CCN2CC3=CC=CC=C3N=C2C1
• SMILES (Isomeric): C1CCN2CC3=CC=CC=C3N=C2C1
• InChI: InChI=1S/C12H14N2/c1-2-6-11-10(5-1)9-14-8-4-3-7-12(14)13-11/h1-2,5-6H,3-4,7-9H2
• InChI Key: PZRHMLTUOQZGFU-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.115698455 g/mol
• Topological Polar Surface Area (TPSA): 15.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 6,8,9,11-Tetrahydro-7H-pyrido[2,1-b]quinazoline
• BDBM50289095
• 2,3-tetramethylene-3,4-dihydroquinazoline

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.9421	94.21%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4661	46.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9685	96.85%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	-	0.8050	80.50%
P-glycoprotein inhibitior	-	0.9921	99.21%
P-glycoprotein substrate	-	0.8014	80.14%
CYP3A4 substrate	-	0.6013	60.13%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7588	75.88%
CYP3A4 inhibition	-	0.9145	91.45%
CYP2C9 inhibition	-	0.8441	84.41%
CYP2C19 inhibition	-	0.9232	92.32%
CYP2D6 inhibition	-	0.7404	74.04%
CYP1A2 inhibition	+	0.6139	61.39%
CYP2C8 inhibition	-	0.9473	94.73%
CYP inhibitory promiscuity	-	0.6580	65.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7130	71.30%
Eye corrosion	-	0.6718	67.18%
Eye irritation	+	0.5326	53.26%
Skin irritation	+	0.4937	49.37%
Skin corrosion	+	0.5891	58.91%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7336	73.36%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8429	84.29%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7042	70.42%
Acute Oral Toxicity (c)	III	0.6409	64.09%
Estrogen receptor binding	-	0.6942	69.42%
Androgen receptor binding	-	0.7691	76.91%
Thyroid receptor binding	-	0.7847	78.47%
Glucocorticoid receptor binding	-	0.8070	80.70%
Aromatase binding	-	0.6974	69.74%
PPAR gamma	+	0.6208	62.08%
Honey bee toxicity	-	0.9131	91.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.4941	49.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.20%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	87.91%	92.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.70%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.70%	93.40%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	83.01%	91.43%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.27%	93.81%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.24%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.02%	91.11%

Plants that contains it

• Mackinlaya schlechteri

Cross-Links

• PubChem: 6420076
• LOTUS: LTS0214411
• wikiData: Q105217094