Germicidin H

Details

• Internal ID: 13ed73c9-e5b6-492f-a276-08f0e03cd70d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-propylpyran-2-one
• InChI: InChI=1S/C9H12O3/c1-3-4-7-5-8(10)6(2)9(11)12-7/h5,10H,3-4H2,1-2H3
• InChI Key: XZVOTGSRPLPADY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 3
• 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	+	0.9639	96.39%
Caco-2	+	0.9602	96.02%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8230	82.30%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9738	97.38%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9036	90.36%
P-glycoprotein inhibitior	-	0.9650	96.50%
P-glycoprotein substrate	-	0.9256	92.56%
CYP3A4 substrate	-	0.6551	65.51%
CYP2C9 substrate	+	0.7031	70.31%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8588	85.88%
CYP2C9 inhibition	-	0.6460	64.60%
CYP2C19 inhibition	-	0.5626	56.26%
CYP2D6 inhibition	-	0.9149	91.49%
CYP1A2 inhibition	-	0.6908	69.08%
CYP2C8 inhibition	-	0.9011	90.11%
CYP inhibitory promiscuity	-	0.8479	84.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8515	85.15%
Carcinogenicity (trinary)	Non-required	0.6582	65.82%
Eye corrosion	-	0.9116	91.16%
Eye irritation	+	0.9049	90.49%
Skin irritation	-	0.5497	54.97%
Skin corrosion	-	0.7920	79.20%
Ames mutagenesis	-	0.7474	74.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.5456	54.56%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6783	67.83%
skin sensitisation	-	0.6084	60.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7356	73.56%
Acute Oral Toxicity (c)	III	0.4237	42.37%
Estrogen receptor binding	-	0.8678	86.78%
Androgen receptor binding	-	0.6912	69.12%
Thyroid receptor binding	-	0.7594	75.94%
Glucocorticoid receptor binding	-	0.7706	77.06%
Aromatase binding	-	0.8006	80.06%
PPAR gamma	-	0.6782	67.82%
Honey bee toxicity	-	0.9798	97.98%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6332	63.32%
Fish aquatic toxicity	+	0.7887	78.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.46%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.80%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.55%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.03%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.55%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.12%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.86%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.79%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.25%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.23%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132543964
• LOTUS: LTS0234110
• wikiData: Q104201495