(9R)-2-amino-9-hydroxy-4,7,7-trimethyl-9,10-dihydro-8H-chromeno[4,3-d]pyrimidin-5-one

Details

• Internal ID: 372b71a6-ea09-4211-a2fe-12aa65cf4f04
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (9R)-2-amino-9-hydroxy-4,7,7-trimethyl-9,10-dihydro-8H-chromeno[4,3-d]pyrimidin-5-one
• InChI: InChI=1S/C14H17N3O3/c1-6-9-10(17-13(15)16-6)8-4-7(18)5-14(2,3)11(8)20-12(9)19/h7,18H,4-5H2,1-3H3,(H2,15,16,17)/t7-/m0/s1
• InChI Key: KYQBSAWVKGCYKW-ZETCQYMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇N₃O₃
• Molecular Weight: 275.30 g/mol
• Exact Mass: 275.12699141 g/mol
• Topological Polar Surface Area (TPSA): 98.30 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9842	98.42%
Caco-2	+	0.6755	67.55%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5392	53.92%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8196	81.96%
P-glycoprotein inhibitior	-	0.8854	88.54%
P-glycoprotein substrate	-	0.7195	71.95%
CYP3A4 substrate	+	0.5543	55.43%
CYP2C9 substrate	+	0.6019	60.19%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.7018	70.18%
CYP2C19 inhibition	-	0.6492	64.92%
CYP2D6 inhibition	-	0.9216	92.16%
CYP1A2 inhibition	-	0.6954	69.54%
CYP2C8 inhibition	-	0.8305	83.05%
CYP inhibitory promiscuity	-	0.8508	85.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4401	44.01%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8783	87.83%
Skin irritation	-	0.8116	81.16%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6653	66.53%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5611	56.11%
skin sensitisation	-	0.8404	84.04%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5185	51.85%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5122	51.22%
Thyroid receptor binding	+	0.5345	53.45%
Glucocorticoid receptor binding	+	0.6272	62.72%
Aromatase binding	+	0.7661	76.61%
PPAR gamma	+	0.7361	73.61%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7873	78.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.89%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.93%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.78%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.96%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.16%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.11%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.67%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	82.38%	90.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.11%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.48%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.25%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.13%	96.09%

Plants that contains it

• Millettia laurentii

Cross-Links

• PubChem: 162974848
• LOTUS: LTS0127252
• wikiData: Q105147856