N-[(2,4,5-trimethoxyphenyl)methylidene]nitrous amide

Details

• Internal ID: 4a287414-f1ed-4407-9e17-38a903a66e88
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: N-[(2,4,5-trimethoxyphenyl)methylidene]nitrous amide
• SMILES (Canonical): COC1=CC(=C(C=C1C=NN=O)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1C=NN=O)OC)OC
• InChI: InChI=1S/C10H12N2O4/c1-14-8-5-10(16-3)9(15-2)4-7(8)6-11-12-13/h4-6H,1-3H3
• InChI Key: GKJVPLAZDPXARG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₄
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.07970687 g/mol
• Topological Polar Surface Area (TPSA): 69.50 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	+	0.6506	65.06%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8970	89.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7222	72.22%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7816	78.16%
P-glycoprotein inhibitior	-	0.9620	96.20%
P-glycoprotein substrate	-	0.9551	95.51%
CYP3A4 substrate	-	0.6318	63.18%
CYP2C9 substrate	+	0.5856	58.56%
CYP2D6 substrate	+	0.3624	36.24%
CYP3A4 inhibition	-	0.8105	81.05%
CYP2C9 inhibition	-	0.8257	82.57%
CYP2C19 inhibition	-	0.7148	71.48%
CYP2D6 inhibition	-	0.9178	91.78%
CYP1A2 inhibition	-	0.5364	53.64%
CYP2C8 inhibition	-	0.9360	93.60%
CYP inhibitory promiscuity	-	0.7893	78.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5528	55.28%
Carcinogenicity (trinary)	Non-required	0.4082	40.82%
Eye corrosion	-	0.9321	93.21%
Eye irritation	+	0.8973	89.73%
Skin irritation	-	0.7242	72.42%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5728	57.28%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8294	82.94%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7121	71.21%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	-	0.7085	70.85%
Androgen receptor binding	-	0.9117	91.17%
Thyroid receptor binding	-	0.6159	61.59%
Glucocorticoid receptor binding	-	0.6306	63.06%
Aromatase binding	-	0.5659	56.59%
PPAR gamma	-	0.5648	56.48%
Honey bee toxicity	-	0.6649	66.49%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8294	82.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.32%	96.00%
CHEMBL2535	P11166	Glucose transporter	86.30%	98.75%
CHEMBL4208	P20618	Proteasome component C5	86.16%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.91%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.04%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.89%	99.17%

Plants that contains it

• Piper sarmentosum

Cross-Links

• PubChem: 162941442
• LOTUS: LTS0015500
• wikiData: Q105010055