11-Hydroxy-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one

Details

• Internal ID: f0d1e33f-97e2-4b2f-97c9-6a71422021fb
• Taxonomy: Organoheterocyclic compounds > Phenanthrolines
• IUPAC Name: 11-hydroxy-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one
• InChI: InChI=1S/C16H20N2O2/c1-9-6-10-7-12-11(2-3-14(20)18-12)16(8-9)15(10)13(19)4-5-17-16/h2-3,6,10,13,15,17,19H,4-5,7-8H2,1H3,(H,18,20)
• InChI Key: RGJUWLMFRYLAOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₂
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.152477885 g/mol
• Topological Polar Surface Area (TPSA): 61.40 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 1.06
• 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	+	0.9941	99.41%
Caco-2	-	0.6434	64.34%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7876	78.76%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6567	65.67%
BSEP inhibitior	-	0.5463	54.63%
P-glycoprotein inhibitior	-	0.9444	94.44%
P-glycoprotein substrate	-	0.5663	56.63%
CYP3A4 substrate	+	0.6090	60.90%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.7940	79.40%
CYP3A4 inhibition	-	0.9075	90.75%
CYP2C9 inhibition	-	0.6822	68.22%
CYP2C19 inhibition	-	0.5761	57.61%
CYP2D6 inhibition	-	0.8260	82.60%
CYP1A2 inhibition	-	0.7196	71.96%
CYP2C8 inhibition	-	0.8568	85.68%
CYP inhibitory promiscuity	-	0.6403	64.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5919	59.19%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9891	98.91%
Skin irritation	-	0.7807	78.07%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6578	65.78%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5020	50.20%
skin sensitisation	-	0.8214	82.14%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5182	51.82%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	+	0.5541	55.41%
Androgen receptor binding	+	0.5788	57.88%
Thyroid receptor binding	+	0.5979	59.79%
Glucocorticoid receptor binding	+	0.6622	66.22%
Aromatase binding	-	0.6785	67.85%
PPAR gamma	+	0.6105	61.05%
Honey bee toxicity	-	0.9172	91.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5552	55.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	97.42%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.17%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	94.74%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.41%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.25%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.81%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.88%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.71%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.41%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.34%	93.99%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.11%	93.04%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.87%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162860221
• LOTUS: LTS0241050
• wikiData: Q105235913