Germicidin I

Details

• Internal ID: 09046b0f-a559-4229-93b0-d736bbaee490
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-(2-methylpropyl)pyran-2-one
• InChI: InChI=1S/C10H14O3/c1-6(2)4-8-5-9(11)7(3)10(12)13-8/h5-6,11H,4H2,1-3H3
• InChI Key: WIESULKMWBLKIL-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: 2.10
• Atomic LogP (AlogP): 1.85
• 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	+	0.9629	96.29%
Caco-2	+	0.9407	94.07%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8840	88.40%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9748	97.48%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9209	92.09%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.9627	96.27%
CYP3A4 substrate	-	0.6904	69.04%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9161	91.61%
CYP2C9 inhibition	-	0.6903	69.03%
CYP2C19 inhibition	-	0.7680	76.80%
CYP2D6 inhibition	-	0.8816	88.16%
CYP1A2 inhibition	-	0.6894	68.94%
CYP2C8 inhibition	-	0.9610	96.10%
CYP inhibitory promiscuity	-	0.8744	87.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8439	84.39%
Carcinogenicity (trinary)	Non-required	0.6759	67.59%
Eye corrosion	-	0.9084	90.84%
Eye irritation	+	0.9261	92.61%
Skin irritation	-	0.6074	60.74%
Skin corrosion	-	0.8683	86.83%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5967	59.67%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.5915	59.15%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8035	80.35%
Acute Oral Toxicity (c)	III	0.4565	45.65%
Estrogen receptor binding	-	0.8795	87.95%
Androgen receptor binding	-	0.6131	61.31%
Thyroid receptor binding	-	0.6122	61.22%
Glucocorticoid receptor binding	-	0.7185	71.85%
Aromatase binding	-	0.7883	78.83%
PPAR gamma	-	0.7576	75.76%
Honey bee toxicity	-	0.9725	97.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8645	86.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.89%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.11%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.94%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.22%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.08%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132543965
• LOTUS: LTS0190595
• wikiData: Q104200240