Ibdpa

Details

• Internal ID: ec6d9655-b9c8-4791-b1de-4060e0fb84d1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides
• IUPAC Name: N-[1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-2,2-dimethylpropanamide
• SMILES (Canonical): CC(C)C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
• SMILES (Isomeric): CC(C)C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C14H28N2O2/c1-9(2)10(15-11(17)13(3,4)5)16-12(18)14(6,7)8/h9-10H,1-8H3,(H,15,17)(H,16,18)
• InChI Key: WVJLEJNAJZPAHH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₈N₂O₂
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.215078140 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• N-Isobutylidenedipivalamide
• 139416-20-9
• Tbuco-val psi(NH-CO)NH(t)Bu
• DTXSID70930466
• N-[1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-2,2-dimethylpropanamide
• Propanamide, N,N'-(2-methylpropylidene)bis(2,2-dimethyl-
• N,N'-(2-Methylpropane-1,1-diyl)bis(2,2-dimethylpropanimidic acid)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	-	0.5593	55.93%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6033	60.33%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9654	96.54%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9396	93.96%
P-glycoprotein inhibitior	-	0.8956	89.56%
P-glycoprotein substrate	-	0.9217	92.17%
CYP3A4 substrate	-	0.6647	66.47%
CYP2C9 substrate	+	0.5855	58.55%
CYP2D6 substrate	-	0.8710	87.10%
CYP3A4 inhibition	-	0.9203	92.03%
CYP2C9 inhibition	-	0.8285	82.85%
CYP2C19 inhibition	-	0.8756	87.56%
CYP2D6 inhibition	-	0.9625	96.25%
CYP1A2 inhibition	-	0.9056	90.56%
CYP2C8 inhibition	-	0.9983	99.83%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5643	56.43%
Carcinogenicity (trinary)	Non-required	0.6089	60.89%
Eye corrosion	-	0.7682	76.82%
Eye irritation	-	0.6373	63.73%
Skin irritation	-	0.7467	74.67%
Skin corrosion	-	0.9045	90.45%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5167	51.67%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9015	90.15%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5284	52.84%
Acute Oral Toxicity (c)	III	0.5899	58.99%
Estrogen receptor binding	-	0.5942	59.42%
Androgen receptor binding	-	0.8679	86.79%
Thyroid receptor binding	-	0.5782	57.82%
Glucocorticoid receptor binding	-	0.8850	88.50%
Aromatase binding	-	0.6658	66.58%
PPAR gamma	-	0.7715	77.15%
Honey bee toxicity	-	0.9345	93.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.8310	83.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.61%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.56%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.05%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.88%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.87%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.28%	96.09%

Plants that contains it

• Asarum sieboldii

Cross-Links

• PubChem: 132235
• NPASS: NPC249549