Ayamycin

Details

• Internal ID: 9000d51a-dc3d-41de-90f9-70091a79cd17
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: (4S,5S)-1,1-dichloro-4-ethyl-5-(4-nitrophenyl)hexan-2-one
• SMILES (Canonical): CCC(CC(=O)C(Cl)Cl)C(C)C1=CC=C(C=C1)[N+](=O)[O-]
• SMILES (Isomeric): CC[C@@H](CC(=O)C(Cl)Cl)[C@H](C)C1=CC=C(C=C1)[N+](=O)[O-]
• InChI: InChI=1S/C14H17Cl2NO3/c1-3-10(8-13(18)14(15)16)9(2)11-4-6-12(7-5-11)17(19)20/h4-7,9-10,14H,3,8H2,1-2H3/t9-,10-/m0/s1
• InChI Key: YJUBDQRBJQTJHH-UWVGGRQHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇Cl₂NO₃
• Molecular Weight: 318.20 g/mol
• Exact Mass: 317.0585488 g/mol
• Topological Polar Surface Area (TPSA): 62.90 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• (4S,5S)-1,1-dichloro-4-ethyl-5-(4-nitrophenyl)hexan-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6249	62.49%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7488	74.88%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8152	81.52%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6938	69.38%
P-glycoprotein inhibitior	-	0.8561	85.61%
P-glycoprotein substrate	-	0.8377	83.77%
CYP3A4 substrate	-	0.5377	53.77%
CYP2C9 substrate	-	0.8134	81.34%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.6914	69.14%
CYP2C9 inhibition	-	0.6534	65.34%
CYP2C19 inhibition	+	0.6717	67.17%
CYP2D6 inhibition	-	0.7852	78.52%
CYP1A2 inhibition	+	0.8613	86.13%
CYP2C8 inhibition	-	0.9074	90.74%
CYP inhibitory promiscuity	+	0.5484	54.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6681	66.81%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.6045	60.45%
Eye irritation	-	0.9719	97.19%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.5821	58.21%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6539	65.39%
Micronuclear	+	0.9500	95.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.6674	66.74%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5626	56.26%
Acute Oral Toxicity (c)	II	0.6137	61.37%
Estrogen receptor binding	+	0.5933	59.33%
Androgen receptor binding	+	0.8179	81.79%
Thyroid receptor binding	-	0.6894	68.94%
Glucocorticoid receptor binding	-	0.5358	53.58%
Aromatase binding	+	0.5244	52.44%
PPAR gamma	-	0.8081	80.81%
Honey bee toxicity	-	0.9128	91.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9487	94.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.14%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.72%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	87.88%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.73%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.45%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.57%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24938846
• LOTUS: LTS0242895
• wikiData: Q105349480