N-p-methoxyphenyl-2,3-dimethylsuccinimide - Compound Card

N-p-methoxyphenyl-2,3-dimethylsuccinimide

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N-p-methoxyphenyl-2,3-dimethylsuccinimide

Structure
Zoomed Structure
  • Family: Plantae - Marchantiaceae
  • Kingdom: Plantae
  • Class: Carboximide
    • Subclass: Cyclic Dicarboximide
Canonical Smiles COc1ccc(cc1)N1C(=O)[C@@H]([C@H](C1=O)C)C
InChI InChI=1S/C13H15NO3/c1-8-9(2)13(16)14(12(8)15)10-4-6-11(17-3)7-5-10/h4-9H,1-3H3/t8-,9-/m1/s1
InChIKey JGLHMVJLAHUEOR-RKDXNWHRSA-N
Formula C13H15NO3
HBA 3
HBD 0
MW 233.27
Rotatable Bonds 2
TPSA 46.61
LogP 1.84
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 0.38
Exact Mass 233.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Marchantia polymorpha Marchantiaceae Plantae 3197

Showing of synonyms

  • Hegazy M, Shishido K, et al. (2006). Asymmetric hydrogenation of the C–C double bond of 1- and 1,2-methylated maleimides with cultured suspension cells of Marchantia polymorpha. Tetrahedron: Asymmetry, 2006, 17(12), 1859-1862. [View]
Pubchem: 101411197

No compound-protein relationship available.

Structure

SMILES: O=C1CCC(=O)N1c2ccccc2

Level: 1

Mol. Weight: 233.27 g/mol

Structure

SMILES: O=C1CCC(=O)N1

Level: 0

Mol. Weight: 233.27 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 233.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.26
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.930
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.540
Plasma Protein Binding
53.35
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.320
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.390
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.830
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.390
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
1.170
Rat (Acute)
2.370
Rat (Chronic Oral)
2.090
Fathead Minnow
3.920
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
339.030
Hydration Free Energy
-7.820
Log(D) at pH=7.4
0.940
Log(P)
1.71
Log S
-2.39
Log(Vapor Pressure)
-4.51
Melting Point
104.62
pKa Acid
10.39
pKa Basic
3.64
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.9821
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8716
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8693
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8521
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8381
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7994
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7715
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7662
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7642
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7576
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7532
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7525
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7514
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7429
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7405
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7393
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 2 0.7338
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 2 0.7304
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7296
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7296
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 2 0.7287
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7269
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7225
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7207
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7187
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7178
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 2 0.7166
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7161
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7124
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7091
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7074
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7066
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7038
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7033
Focal adhesion kinase 1 Q05397 FAK1_HUMAN Homo sapiens 2 0.7011

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