N-phenyl-2,3-dimethylsuccinimide - Compound Card

N-phenyl-2,3-dimethylsuccinimide

Select a section from the left sidebar

N-phenyl-2,3-dimethylsuccinimide

Structure
Zoomed Structure
  • Family: Plantae - Marchantiaceae
  • Kingdom: Plantae
  • Class: Carboximide
    • Subclass: Cyclic Dicarboximide
Canonical Smiles C[C@H]1C(=O)N(C(=O)[C@@H]1C)c1ccccc1
InChI InChI=1S/C12H13NO2/c1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10/h3-9H,1-2H3/t8-,9-/m1/s1
InChIKey XIVXEDQMZOROKE-RKDXNWHRSA-N
Formula C12H13NO2
HBA 2
HBD 0
MW 203.24
Rotatable Bonds 1
TPSA 37.38
LogP 1.83
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.33
Exact Mass 203.09
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: 14869474

No compound-protein relationship available.

Structure

SMILES: O=C1CCC(=O)N1c2ccccc2

Level: 1

Mol. Weight: 203.24 g/mol

Structure

SMILES: O=C1CCC(=O)N1

Level: 0

Mol. Weight: 203.24 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 203.24 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-3.97
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.79
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.18

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.65
Plasma Protein Binding
49.09
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
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
5.78
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.62
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.19
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.88
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
1.07
Rat (Acute)
2.6
Rat (Chronic Oral)
2.08
Fathead Minnow
3.83
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
316.43
Hydration Free Energy
-7.42
Log(D) at pH=7.4
0.83
Log(P)
1.72
Log S
-1.89
Log(Vapor Pressure)
-4.06
Melting Point
91.0
pKa Acid
10.64
pKa Basic
4.15
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8746
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8687
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8057
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7875
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7681
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7630
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7566
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7537
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7520
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7494
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7492
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7476
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7447
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7414
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7376
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7332
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7330
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7298
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7283
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7243
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7217
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 2 0.7173
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7170
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7145
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7133
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7115
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7066
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7064
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7010

Download SDF