Geralcin E

Details

• Internal ID: 5ec850ae-f593-41d0-9956-b7b6138231f1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid hydrazides > Diacylhydrazines
• IUPAC Name: N'-acetyl-N-[(Z)-hex-1-enyl]-2-hydroxyacetohydrazide
• InChI: InChI=1S/C10H18N2O3/c1-3-4-5-6-7-12(10(15)8-13)11-9(2)14/h6-7,13H,3-5,8H2,1-2H3,(H,11,14)/b7-6-
• InChI Key: DYJKDQDOWWFHKQ-SREVYHEPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈N₂O₃
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.13174244 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.56
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEBI:206848
• N'-acetyl-N-[(Z)-hex-1-enyl]-2-hydroxyacetohydrazide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7840	78.40%
Caco-2	+	0.8054	80.54%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8152	81.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8744	87.44%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.9166	91.66%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.7909	79.09%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6206	62.06%
CYP2D6 substrate	-	0.8513	85.13%
CYP3A4 inhibition	-	0.8230	82.30%
CYP2C9 inhibition	-	0.8245	82.45%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.8984	89.84%
CYP1A2 inhibition	-	0.8071	80.71%
CYP2C8 inhibition	-	0.9379	93.79%
CYP inhibitory promiscuity	-	0.9579	95.79%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5323	53.23%
Carcinogenicity (trinary)	Non-required	0.5328	53.28%
Eye corrosion	-	0.9619	96.19%
Eye irritation	-	0.4849	48.49%
Skin irritation	-	0.7656	76.56%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6805	68.05%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5290	52.90%
skin sensitisation	-	0.8539	85.39%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7601	76.01%
Acute Oral Toxicity (c)	III	0.6343	63.43%
Estrogen receptor binding	-	0.9074	90.74%
Androgen receptor binding	-	0.7410	74.10%
Thyroid receptor binding	-	0.5902	59.02%
Glucocorticoid receptor binding	-	0.7160	71.60%
Aromatase binding	-	0.6701	67.01%
PPAR gamma	-	0.6282	62.82%
Honey bee toxicity	-	0.9726	97.26%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6352	63.52%
Fish aquatic toxicity	-	0.5244	52.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.86%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.53%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.84%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.95%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.69%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	81.58%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.40%	93.56%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.82%	95.93%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.50%	86.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.13%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71578969
• LOTUS: LTS0139461
• wikiData: Q77483715