2-(10-Hydroxy-9-methoxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-6-yl)guanidine

Details

• Internal ID: 263f706a-4e4b-41cb-891f-9db9d15e6d1d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-(10-hydroxy-9-methoxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-6-yl)guanidine
• InChI: InChI=1S/C12H19N5O4/c1-21-12-7(18)4-5-16(12)9(19)6-2-3-8(15-11(13)14)17(6)10(12)20/h6-8,18H,2-5H2,1H3,(H4,13,14,15)
• InChI Key: QNHBLJNVAIIENP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉N₅O₄
• Molecular Weight: 297.31 g/mol
• Exact Mass: 297.14370410 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.47
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8325	83.25%
Caco-2	+	0.5063	50.63%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5156	51.56%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6772	67.72%
P-glycoprotein inhibitior	-	0.8873	88.73%
P-glycoprotein substrate	-	0.6185	61.85%
CYP3A4 substrate	+	0.5903	59.03%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.7850	78.50%
CYP3A4 inhibition	-	0.9876	98.76%
CYP2C9 inhibition	-	0.8679	86.79%
CYP2C19 inhibition	-	0.8667	86.67%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.8755	87.55%
CYP2C8 inhibition	-	0.9178	91.78%
CYP inhibitory promiscuity	-	0.9916	99.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5948	59.48%
Eye corrosion	-	0.9845	98.45%
Eye irritation	-	0.9760	97.60%
Skin irritation	-	0.7613	76.13%
Skin corrosion	-	0.9219	92.19%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5645	56.45%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5916	59.16%
skin sensitisation	-	0.8436	84.36%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.7033	70.33%
Acute Oral Toxicity (c)	III	0.4867	48.67%
Estrogen receptor binding	+	0.5491	54.91%
Androgen receptor binding	+	0.5945	59.45%
Thyroid receptor binding	+	0.5724	57.24%
Glucocorticoid receptor binding	+	0.6819	68.19%
Aromatase binding	-	0.6201	62.01%
PPAR gamma	-	0.4877	48.77%
Honey bee toxicity	-	0.8581	85.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.9512	95.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL204	P00734	Thrombin	92.38%	96.01%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.37%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.82%	93.00%
CHEMBL1871	P10275	Androgen Receptor	88.74%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	84.77%	92.38%
CHEMBL4040	P28482	MAP kinase ERK2	83.01%	83.82%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.96%	93.04%
CHEMBL3474	P14555	Phospholipase A2 group IIA	81.89%	94.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.52%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.32%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73838116
• LOTUS: LTS0178411
• wikiData: Q105224463