2-amino-8-hydroxy-4,6,6-trimethyl-8,9-dihydro-7H-indeno[1,2-d]pyrimidin-5-one

Details

• Internal ID: b5147d7c-464a-48c9-9391-dc65ebb8b0c3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
• IUPAC Name: 2-amino-8-hydroxy-4,6,6-trimethyl-8,9-dihydro-7H-indeno[1,2-d]pyrimidin-5-one
• SMILES (Canonical): CC1=C2C(=NC(=N1)N)C3=C(C2=O)C(CC(C3)O)(C)C
• SMILES (Isomeric): CC1=C2C(=NC(=N1)N)C3=C(C2=O)C(CC(C3)O)(C)C
• InChI: InChI=1S/C14H17N3O2/c1-6-9-11(17-13(15)16-6)8-4-7(18)5-14(2,3)10(8)12(9)19/h7,18H,4-5H2,1-3H3,(H2,15,16,17)
• InChI Key: UPOMXYDFRGDTHB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇N₃O₂
• Molecular Weight: 259.30 g/mol
• Exact Mass: 259.132076794 g/mol
• Topological Polar Surface Area (TPSA): 89.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 5
• 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	+	0.9965	99.65%
Caco-2	+	0.6653	66.53%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5514	55.14%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7848	78.48%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.7598	75.98%
CYP3A4 substrate	+	0.5525	55.25%
CYP2C9 substrate	-	0.7861	78.61%
CYP2D6 substrate	-	0.8678	86.78%
CYP3A4 inhibition	-	0.7454	74.54%
CYP2C9 inhibition	-	0.5477	54.77%
CYP2C19 inhibition	-	0.5200	52.00%
CYP2D6 inhibition	-	0.8617	86.17%
CYP1A2 inhibition	-	0.6070	60.70%
CYP2C8 inhibition	-	0.8573	85.73%
CYP inhibitory promiscuity	+	0.5063	50.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Danger	0.4026	40.26%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.6342	63.42%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9203	92.03%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7164	71.64%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5567	55.67%
skin sensitisation	-	0.8052	80.52%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6464	64.64%
Acute Oral Toxicity (c)	III	0.6108	61.08%
Estrogen receptor binding	-	0.6039	60.39%
Androgen receptor binding	-	0.5620	56.20%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.6204	62.04%
Aromatase binding	+	0.7140	71.40%
PPAR gamma	+	0.5369	53.69%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.6678	66.78%

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	94.18%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.12%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.61%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.18%	96.21%
CHEMBL221	P23219	Cyclooxygenase-1	84.55%	90.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.97%	95.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.44%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.25%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.13%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.93%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.22%	100.00%

Plants that contains it

• Millettia laurentii

Cross-Links

• PubChem: 56946887
• LOTUS: LTS0231403
• wikiData: Q104399443