Acrodontiolamide

Details

• Internal ID: fa4e126f-51a4-41d7-b5c1-dd08125e7d64
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: 2-(dichloromethoxymethyl)-3-hydroxy-3-(4-nitrophenyl)propanamide
• InChI: InChI=1S/C11H12Cl2N2O5/c12-11(13)20-5-8(10(14)17)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-9,11,16H,5H2,(H2,14,17)
• InChI Key: FHDPTOGOPLCNDA-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂Cl₂N₂O₅
• Molecular Weight: 323.13 g/mol
• Exact Mass: 322.0123269 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• 2-(dichloromethoxymethyl)-3-hydroxy-3-(4-nitrophenyl)propanamide
• 152053-09-3
• 3-(4-nitrophenyl)-3-hydroxy-4-dichloromethoxyisobutanamide
• RefChem:109413
• DTXSID70934409
• CHEBI:227736
• 2-[(Dichloromethoxy)methyl]-3-hydroxy-3-(4-nitrophenyl)propanimidic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8196	81.96%
Caco-2	-	0.6980	69.80%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8069	80.69%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7897	78.97%
P-glycoprotein inhibitior	-	0.9232	92.32%
P-glycoprotein substrate	-	0.8092	80.92%
CYP3A4 substrate	+	0.5091	50.91%
CYP2C9 substrate	-	0.8208	82.08%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.8017	80.17%
CYP2C9 inhibition	-	0.6506	65.06%
CYP2C19 inhibition	+	0.6128	61.28%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	+	0.5190	51.90%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.7508	75.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	-	0.9660	96.60%
Eye irritation	-	0.7608	76.08%
Skin irritation	-	0.7121	71.21%
Skin corrosion	-	0.8884	88.84%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9084	90.84%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.5843	58.43%
skin sensitisation	-	0.8306	83.06%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7541	75.41%
Acute Oral Toxicity (c)	III	0.6652	66.52%
Estrogen receptor binding	+	0.5934	59.34%
Androgen receptor binding	+	0.6964	69.64%
Thyroid receptor binding	-	0.5891	58.91%
Glucocorticoid receptor binding	-	0.4796	47.96%
Aromatase binding	-	0.6921	69.21%
PPAR gamma	-	0.6872	68.72%
Honey bee toxicity	-	0.8604	86.04%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7703	77.03%
Fish aquatic toxicity	+	0.8948	89.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.88%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.31%	86.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	91.96%	93.81%
CHEMBL1255126	O15151	Protein Mdm4	91.85%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.33%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.52%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.22%	98.95%
CHEMBL240	Q12809	HERG	85.00%	89.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.46%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.45%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.74%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 177925
• LOTUS: LTS0113418
• wikiData: Q82910296