Germicidin J

Details

• Internal ID: c72b3790-0b61-4c63-9398-f68de539db50
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-butyl-4-hydroxy-3-methylpyran-2-one
• InChI: InChI=1S/C10H14O3/c1-3-4-5-8-6-9(11)7(2)10(12)13-8/h6,11H,3-5H2,1-2H3
• InChI Key: USKOBTRMFCFUBW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	+	0.9323	93.23%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7873	78.73%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.8749	87.49%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8945	89.45%
P-glycoprotein inhibitior	-	0.9623	96.23%
P-glycoprotein substrate	-	0.8844	88.44%
CYP3A4 substrate	-	0.6182	61.82%
CYP2C9 substrate	+	0.7031	70.31%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8196	81.96%
CYP2C9 inhibition	-	0.7019	70.19%
CYP2C19 inhibition	-	0.5767	57.67%
CYP2D6 inhibition	-	0.9113	91.13%
CYP1A2 inhibition	-	0.6102	61.02%
CYP2C8 inhibition	-	0.8089	80.89%
CYP inhibitory promiscuity	-	0.8385	83.85%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8715	87.15%
Carcinogenicity (trinary)	Non-required	0.6835	68.35%
Eye corrosion	-	0.9264	92.64%
Eye irritation	+	0.7788	77.88%
Skin irritation	+	0.5193	51.93%
Skin corrosion	-	0.7190	71.90%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6710	67.10%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5949	59.49%
skin sensitisation	-	0.6106	61.06%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7284	72.84%
Acute Oral Toxicity (c)	III	0.4270	42.70%
Estrogen receptor binding	-	0.8739	87.39%
Androgen receptor binding	-	0.5695	56.95%
Thyroid receptor binding	-	0.7297	72.97%
Glucocorticoid receptor binding	-	0.6057	60.57%
Aromatase binding	-	0.7194	71.94%
PPAR gamma	+	0.5191	51.91%
Honey bee toxicity	-	0.9913	99.13%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5132	51.32%
Fish aquatic toxicity	+	0.8894	88.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.64%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.57%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.88%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.12%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.47%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.78%	92.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.56%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132543966
• LOTUS: LTS0118245
• wikiData: Q104198843