CID 10968880

Details

• Internal ID: 107bc0f2-862e-49dc-a82a-b97316c8648f
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one
• InChI: InChI=1S/C19H19NO3/c1-11-9-19(3)15-16(23-18(19)22-12(11)2)14(10-20-17(15)21)13-7-5-4-6-8-13/h4-10,12,18H,1-3H3,(H,20,21)/t12-,18+,19-/m0/s1
• InChI Key: PXSYKUIWENRRCE-RQUSPXKASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₃
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.13649347 g/mol
• Topological Polar Surface Area (TPSA): 47.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7687	76.87%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6687	66.87%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6984	69.84%
P-glycoprotein inhibitior	+	0.6981	69.81%
P-glycoprotein substrate	-	0.7938	79.38%
CYP3A4 substrate	+	0.5881	58.81%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.8875	88.75%
CYP3A4 inhibition	+	0.5948	59.48%
CYP2C9 inhibition	+	0.7651	76.51%
CYP2C19 inhibition	+	0.7200	72.00%
CYP2D6 inhibition	-	0.8868	88.68%
CYP1A2 inhibition	+	0.7846	78.46%
CYP2C8 inhibition	+	0.4920	49.20%
CYP inhibitory promiscuity	+	0.7955	79.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Danger	0.4424	44.24%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8943	89.43%
Skin irritation	-	0.8205	82.05%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7698	76.98%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7660	76.60%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5087	50.87%
Acute Oral Toxicity (c)	III	0.4875	48.75%
Estrogen receptor binding	+	0.9052	90.52%
Androgen receptor binding	+	0.6522	65.22%
Thyroid receptor binding	+	0.7696	76.96%
Glucocorticoid receptor binding	+	0.7715	77.15%
Aromatase binding	+	0.8758	87.58%
PPAR gamma	+	0.5445	54.45%
Honey bee toxicity	-	0.8379	83.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9519	95.19%

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	96.00%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	90.89%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.30%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.77%	96.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.35%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.48%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.18%	90.17%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	84.55%	95.55%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.86%	91.11%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	80.86%	95.48%
CHEMBL1937	Q92769	Histone deacetylase 2	80.30%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10968880
• LOTUS: LTS0104220
• wikiData: Q77513171