Penipacid E

Details

• Internal ID: 486c621d-24f6-480c-a537-59be7c5dfd86
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-(furan-2-yliminomethylamino)benzoic acid
• InChI: InChI=1S/C12H10N2O3/c15-12(16)9-4-1-2-5-10(9)13-8-14-11-6-3-7-17-11/h1-8H,(H,13,14)(H,15,16)
• InChI Key: YZTQMQUKSUDECW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀N₂O₃
• Molecular Weight: 230.22 g/mol
• Exact Mass: 230.06914219 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6894	68.94%
Caco-2	+	0.8115	81.15%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.9429	94.29%
Subcellular localzation	Mitochondria	0.7135	71.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8482	84.82%
P-glycoprotein inhibitior	-	0.9377	93.77%
P-glycoprotein substrate	-	0.9683	96.83%
CYP3A4 substrate	-	0.7065	70.65%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8952	89.52%
CYP3A4 inhibition	-	0.8172	81.72%
CYP2C9 inhibition	-	0.7831	78.31%
CYP2C19 inhibition	-	0.8726	87.26%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	+	0.6043	60.43%
CYP2C8 inhibition	-	0.7397	73.97%
CYP inhibitory promiscuity	-	0.8934	89.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.7156	71.56%
Eye corrosion	-	0.9833	98.33%
Eye irritation	+	0.7210	72.10%
Skin irritation	-	0.7379	73.79%
Skin corrosion	-	0.9707	97.07%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7741	77.41%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8290	82.90%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6315	63.15%
Acute Oral Toxicity (c)	IV	0.3641	36.41%
Estrogen receptor binding	+	0.8394	83.94%
Androgen receptor binding	-	0.6681	66.81%
Thyroid receptor binding	-	0.5802	58.02%
Glucocorticoid receptor binding	-	0.7947	79.47%
Aromatase binding	+	0.8619	86.19%
PPAR gamma	+	0.6589	65.89%
Honey bee toxicity	-	0.9142	91.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8742	87.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	98.76%	87.67%
CHEMBL4040	P28482	MAP kinase ERK2	93.10%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.58%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.08%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.07%	99.23%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	86.90%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	83.12%	90.75%
CHEMBL2535	P11166	Glucose transporter	83.02%	98.75%
CHEMBL5028	O14672	ADAM10	82.65%	97.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.68%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.49%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583967
• LOTUS: LTS0230293
• wikiData: Q75069910