Penipacid D

Details

• Internal ID: edc03950-60c3-43cc-a4c8-b26040152ced
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-[1-(methoxycarbonylamino)ethylideneamino]benzoic acid
• InChI: InChI=1S/C11H12N2O4/c1-7(13-11(16)17-2)12-9-6-4-3-5-8(9)10(14)15/h3-6H,1-2H3,(H,14,15)(H,12,13,16)
• InChI Key: WBQMTFZNFSVOPV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O₄
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.07970687 g/mol
• Topological Polar Surface Area (TPSA): 88.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2-[1-(methoxycarbonylamino)ethylideneamino]benzoic acid
• 2-(1-(methoxycarbonylamino)ethylideneamino)benzoic acid
• 2-((1-((hydroxy(methoxy)methylidene)amino)ethylidene)amino)benzoate
• 2-[(1-{[hydroxy(methoxy)methylidene]amino}ethylidene)amino]benzoate
• RefChem:171159
• CHEBI:213496

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7488	74.88%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8566	85.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9593	95.93%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8911	89.11%
P-glycoprotein inhibitior	-	0.9562	95.62%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.6649	66.49%
CYP2C9 substrate	-	0.5818	58.18%
CYP2D6 substrate	-	0.8917	89.17%
CYP3A4 inhibition	-	0.9649	96.49%
CYP2C9 inhibition	-	0.9404	94.04%
CYP2C19 inhibition	-	0.8841	88.41%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.6872	68.72%
CYP2C8 inhibition	-	0.7767	77.67%
CYP inhibitory promiscuity	-	0.9795	97.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5524	55.24%
Carcinogenicity (trinary)	Non-required	0.6641	66.41%
Eye corrosion	-	0.9746	97.46%
Eye irritation	-	0.8002	80.02%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6969	69.69%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6584	65.84%
skin sensitisation	-	0.8944	89.44%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.8044	80.44%
Acute Oral Toxicity (c)	III	0.5045	50.45%
Estrogen receptor binding	-	0.6019	60.19%
Androgen receptor binding	-	0.6914	69.14%
Thyroid receptor binding	-	0.5710	57.10%
Glucocorticoid receptor binding	-	0.7063	70.63%
Aromatase binding	+	0.7028	70.28%
PPAR gamma	-	0.7047	70.47%
Honey bee toxicity	-	0.8657	86.57%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9649	96.49%

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	93.63%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.39%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.48%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.76%	91.11%
CHEMBL2535	P11166	Glucose transporter	86.60%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.88%	87.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.17%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.63%	86.33%
CHEMBL5028	O14672	ADAM10	82.03%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.42%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588435
• LOTUS: LTS0090984
• wikiData: Q104200073