Acremolin B

Details

• Internal ID: 7e43ea2c-ce07-4e3c-a3e1-d9df416ee4e9
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinones > Hypoxanthines
• IUPAC Name: 1,5-dimethyl-7-propan-2-ylimidazo[2,1-b]purin-4-one
• InChI: InChI=1S/C12H15N5O/c1-7(2)8-5-17-10-9(13-6-15(10)3)11(18)16(4)12(17)14-8/h5-7H,1-4H3
• InChI Key: QTBYUXWWYMDZJH-UHFFFAOYSA-N
• Popularity: 3 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): 56.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEBI:192357
• 1,5-dimethyl-7-(propan-2-yl)-1H-imidazo[2,1-b]purin-4(5H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7348	73.48%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7467	74.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9519	95.19%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8569	85.69%
BSEP inhibitior	-	0.7529	75.29%
P-glycoprotein inhibitior	-	0.8897	88.97%
P-glycoprotein substrate	-	0.8479	84.79%
CYP3A4 substrate	-	0.5153	51.53%
CYP2C9 substrate	+	0.5859	58.59%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.8837	88.37%
CYP2C9 inhibition	-	0.9816	98.16%
CYP2C19 inhibition	-	0.9863	98.63%
CYP2D6 inhibition	-	0.9803	98.03%
CYP1A2 inhibition	+	0.8949	89.49%
CYP2C8 inhibition	-	0.9631	96.31%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6872	68.72%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9367	93.67%
Skin irritation	-	0.8172	81.72%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4152	41.52%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.7409	74.09%
skin sensitisation	-	0.9090	90.90%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5969	59.69%
Acute Oral Toxicity (c)	II	0.4900	49.00%
Estrogen receptor binding	-	0.7600	76.00%
Androgen receptor binding	-	0.6441	64.41%
Thyroid receptor binding	+	0.5405	54.05%
Glucocorticoid receptor binding	-	0.5311	53.11%
Aromatase binding	+	0.6112	61.12%
PPAR gamma	-	0.8093	80.93%
Honey bee toxicity	-	0.8713	87.13%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.6800	68.00%

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	93.30%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.18%	93.40%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.79%	89.63%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.42%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.24%	94.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.03%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.73%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.64%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.83%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.73%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.49%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.60%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.66%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.56%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122372570
• LOTUS: LTS0006247
• wikiData: Q77368567