Bmcqlkyntfqtrn-uhfffaoysa-

Details

• Internal ID: cf5c68d1-20e1-4034-934a-ac65e49c4aa8
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: 4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one
• SMILES (Canonical): CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
• SMILES (Isomeric): CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
• InChI: InChI=1S/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3
• InChI Key: BMCQLKYNTFQTRN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉NO₄
• Molecular Weight: 301.34 g/mol
• Exact Mass: 301.13140809 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• BMCQLKYNTFQTRN-UHFFFAOYSA-
• InChI=1/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9631	96.31%
Caco-2	+	0.8721	87.21%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4365	43.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9224	92.24%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5308	53.08%
P-glycoprotein inhibitior	-	0.7622	76.22%
P-glycoprotein substrate	-	0.7673	76.73%
CYP3A4 substrate	+	0.6153	61.53%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	+	0.6695	66.95%
CYP2C9 inhibition	-	0.7362	73.62%
CYP2C19 inhibition	+	0.5575	55.75%
CYP2D6 inhibition	-	0.8987	89.87%
CYP1A2 inhibition	+	0.5722	57.22%
CYP2C8 inhibition	-	0.6912	69.12%
CYP inhibitory promiscuity	+	0.7528	75.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5305	53.05%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8737	87.37%
Skin irritation	-	0.8306	83.06%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3955	39.55%
Micronuclear	+	0.6659	66.59%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7901	79.01%
Acute Oral Toxicity (c)	III	0.6183	61.83%
Estrogen receptor binding	+	0.6517	65.17%
Androgen receptor binding	-	0.5634	56.34%
Thyroid receptor binding	+	0.5734	57.34%
Glucocorticoid receptor binding	-	0.4848	48.48%
Aromatase binding	-	0.6623	66.23%
PPAR gamma	+	0.5987	59.87%
Honey bee toxicity	-	0.9242	92.42%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9140	91.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.49%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.19%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.44%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.21%	96.00%
CHEMBL2535	P11166	Glucose transporter	87.85%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.41%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	85.23%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.75%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.53%	99.23%

Plants that contains it

• Orixa japonica

Cross-Links

• PubChem: 11243539
• NPASS: NPC195682
• LOTUS: LTS0106469
• wikiData: Q104938322