6-Imino-1,7-dimethyl-3-(3-methylbuta-1,3-dienyl)purin-2-one

Details

• Internal ID: 89847afb-a928-409c-99f7-282ea2718fbe
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones
• IUPAC Name: 6-imino-1,7-dimethyl-3-(3-methylbuta-1,3-dienyl)purin-2-one
• SMILES (Canonical): CC(=C)C=CN1C2=C(C(=N)N(C1=O)C)N(C=N2)C
• SMILES (Isomeric): CC(=C)C=CN1C2=C(C(=N)N(C1=O)C)N(C=N2)C
• InChI: InChI=1S/C12H15N5O/c1-8(2)5-6-17-11-9(15(3)7-14-11)10(13)16(4)12(17)18/h5-7,13H,1H2,2-4H3
• InChI Key: MAAUOEYBVFQDIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅N₅O
• Molecular Weight: 245.28 g/mol
• Exact Mass: 245.12766012 g/mol
• Topological Polar Surface Area (TPSA): 65.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.6666	66.66%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4259	42.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9335	93.35%
P-glycoprotein inhibitior	-	0.9039	90.39%
P-glycoprotein substrate	-	0.8092	80.92%
CYP3A4 substrate	-	0.5423	54.23%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.7486	74.86%
CYP2C9 inhibition	-	0.7347	73.47%
CYP2C19 inhibition	-	0.7570	75.70%
CYP2D6 inhibition	-	0.9006	90.06%
CYP1A2 inhibition	+	0.5878	58.78%
CYP2C8 inhibition	-	0.8589	85.89%
CYP inhibitory promiscuity	-	0.8072	80.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5679	56.79%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8853	88.53%
Skin irritation	-	0.7443	74.43%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7156	71.56%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5639	56.39%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7555	75.55%
Nephrotoxicity	-	0.7857	78.57%
Acute Oral Toxicity (c)	III	0.4620	46.20%
Estrogen receptor binding	-	0.7288	72.88%
Androgen receptor binding	-	0.6093	60.93%
Thyroid receptor binding	+	0.5556	55.56%
Glucocorticoid receptor binding	+	0.5702	57.02%
Aromatase binding	+	0.6327	63.27%
PPAR gamma	-	0.6789	67.89%
Honey bee toxicity	-	0.8904	89.04%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8990	89.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	94.93%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	94.32%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.60%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.08%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.37%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	88.20%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.78%	94.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.54%	93.10%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.20%	89.34%
CHEMBL2581	P07339	Cathepsin D	83.53%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.78%	96.00%
CHEMBL240	Q12809	HERG	81.65%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.56%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.29%	93.65%

Plants that contains it

• Gymnocladus dioicus

Cross-Links

• PubChem: 163088632
• LOTUS: LTS0012873
• wikiData: Q105160256