Penipacid B

Details

• Internal ID: a01cbe07-2146-4277-8765-e7f08c62c34c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-[[N-(2-methoxy-2-methylpropyl)-C-methylcarbonimidoyl]amino]benzoic acid
• InChI: InChI=1S/C14H20N2O3/c1-10(15-9-14(2,3)19-4)16-12-8-6-5-7-11(12)13(17)18/h5-8H,9H2,1-4H3,(H,15,16)(H,17,18)
• InChI Key: IFXNVCSTFQZQNI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀N₂O₃
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.14739250 g/mol
• Topological Polar Surface Area (TPSA): 70.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8953	89.53%
Caco-2	+	0.7349	73.49%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8931	89.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9475	94.75%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8129	81.29%
P-glycoprotein inhibitior	-	0.8734	87.34%
P-glycoprotein substrate	-	0.8125	81.25%
CYP3A4 substrate	-	0.6010	60.10%
CYP2C9 substrate	-	0.5680	56.80%
CYP2D6 substrate	-	0.9022	90.22%
CYP3A4 inhibition	-	0.8574	85.74%
CYP2C9 inhibition	-	0.7584	75.84%
CYP2C19 inhibition	-	0.7224	72.24%
CYP2D6 inhibition	-	0.7875	78.75%
CYP1A2 inhibition	-	0.6712	67.12%
CYP2C8 inhibition	+	0.6369	63.69%
CYP inhibitory promiscuity	-	0.7893	78.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7349	73.49%
Carcinogenicity (trinary)	Non-required	0.5918	59.18%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.6120	61.20%
Skin irritation	-	0.7980	79.80%
Skin corrosion	-	0.9411	94.11%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5345	53.45%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6001	60.01%
skin sensitisation	-	0.8025	80.25%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8818	88.18%
Acute Oral Toxicity (c)	III	0.6290	62.90%
Estrogen receptor binding	+	0.5420	54.20%
Androgen receptor binding	-	0.4891	48.91%
Thyroid receptor binding	+	0.7905	79.05%
Glucocorticoid receptor binding	-	0.6255	62.55%
Aromatase binding	+	0.6458	64.58%
PPAR gamma	+	0.5510	55.10%
Honey bee toxicity	-	0.9006	90.06%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8715	87.15%

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	94.48%	87.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.91%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.64%	81.11%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.55%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.00%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.21%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.21%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.70%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.25%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.24%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.73%	89.34%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.05%	94.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.63%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	80.72%	90.20%
CHEMBL5028	O14672	ADAM10	80.47%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585372
• LOTUS: LTS0157429
• wikiData: Q77421112