(4aS),(10bS)-7-amino-3,4,4a,5,6,10b-hexahydro-2,4-dimethyl-6-oxobenzo[f]quinoline

Details

• Internal ID: 462f040a-a86c-4212-9940-e6cf2e405d22
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines
• IUPAC Name: 7-amino-2,4-dimethyl-3,4a,5,10b-tetrahydrobenzo[f]quinolin-6-one
• SMILES (Canonical): CC1=CC2C(CC(=O)C3=C2C=CC=C3N)N(C1)C
• SMILES (Isomeric): CC1=CC2C(CC(=O)C3=C2C=CC=C3N)N(C1)C
• InChI: InChI=1S/C15H18N2O/c1-9-6-11-10-4-3-5-12(16)15(10)14(18)7-13(11)17(2)8-9/h3-6,11,13H,7-8,16H2,1-2H3
• InChI Key: VLDWRHQRFBFPJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O
• Molecular Weight: 242.32 g/mol
• Exact Mass: 242.141913202 g/mol
• Topological Polar Surface Area (TPSA): 46.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEBI:199076
• 7-amino-2,4-dimethyl-3,4a,5,10b-tetrahydrobenzo[]quinolin-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.8372	83.72%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4668	46.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8075	80.75%
P-glycoprotein inhibitior	-	0.9593	95.93%
P-glycoprotein substrate	-	0.5754	57.54%
CYP3A4 substrate	+	0.5784	57.84%
CYP2C9 substrate	-	0.6033	60.33%
CYP2D6 substrate	-	0.7079	70.79%
CYP3A4 inhibition	-	0.6508	65.08%
CYP2C9 inhibition	-	0.8152	81.52%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.5089	50.89%
CYP1A2 inhibition	+	0.5768	57.68%
CYP2C8 inhibition	-	0.8628	86.28%
CYP inhibitory promiscuity	-	0.6645	66.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5826	58.26%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9951	99.51%
Skin irritation	-	0.7093	70.93%
Skin corrosion	-	0.8897	88.97%
Ames mutagenesis	+	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7802	78.02%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7426	74.26%
skin sensitisation	-	0.8337	83.37%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6487	64.87%
Acute Oral Toxicity (c)	III	0.5862	58.62%
Estrogen receptor binding	-	0.6399	63.99%
Androgen receptor binding	-	0.5125	51.25%
Thyroid receptor binding	-	0.6673	66.73%
Glucocorticoid receptor binding	-	0.6452	64.52%
Aromatase binding	-	0.5715	57.15%
PPAR gamma	-	0.6258	62.58%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7653	76.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	91.98%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.34%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.51%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.81%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.96%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.94%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.27%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.04%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.35%	96.25%
CHEMBL4072	P07858	Cathepsin B	80.26%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583593
• LOTUS: LTS0210212
• wikiData: Q75064262