NPs Basic Information

Name
L-prolinamide
Molecular Formula C5H10N2O
IUPAC Name*
(2S)-pyrrolidine-2-carboxamide
SMILES
C1C[C@H](NC1)C(=O)N
InChI
InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
InChIKey
VLJNHYLEOZPXFW-BYPYZUCNSA-N
Synonyms
L-prolinamide; 7531-52-4; Prolinamide; h-pro-nh2; (S)-Pyrrolidine-2-carboxamide; (S)-Prolinamide; (2S)-pyrrolidine-2-carboxamide; L-proline amide; l-Prolineamide; (S)-2-Pyrrolidinecarboxamide; 58274-20-7; proline amide; (S)-proline amide; 2-pyrrolidinecarboxamide,(s)-; l-(-)-prolinamide; VD6PQK9DHG; (2S)-2-pyrrolidinecarboxamide; CHEBI:21374; MFCD00005253; (s)-pyrrolidine-2-carboxylic acid amide; 2-PYRROLIDINECARBOXAMIDE, (2S)-; UNII-VD6PQK9DHG; (2S)-2-Carbamoylpyrrolidine; proline imide; (2S)pyrrolidine-2-carboxamide; L-proline amid; (2S)-prolinamide; LPD; EINECS 231-397-0; ProNH2; L-(-) prolinamide; H-ProNH2; L-ProNH2; L-Prolinamide, 98%; PROLINAMIDE, L-; 2-Pyrrolidinecarboxamide #; EC 231-397-0; H-L-PRO-NH2; SCHEMBL240170; (S)-Prrolidine-2-carboxamide; (S)-2-pyrrolidine carboxamide; CHEMBL1222059; 2-Pyrrolidinecarboxamide, (S)-; DTXSID00226268; ZINC391898; ACT05030; ALBB-014823; CS-D1209; AKOS005174571; AKOS015854494; NCGC00159402-02; AC-24602; AC-25877; BP-10428; HY-20582; TS-01579; DB-029980; AM20100732; P1382; A26952; C19781; EN300-114103; S)-PYRROLIDINE-2-CARBOXYLIC ACID AMIDE; (2S)-Pyrrolidine-2-carboxamide (L-Prolinamide); 429P276; A839595; J-524162; Q-102892; Q27103084; F1905-7145; (S)-Pyrrolidine-2-carboxylic acid amide;(S)-Prolinamide; L-Proline amide;L-(-)-Prolinamide
CAS 7531-52-4
PubChem CID 111306
ChEMBL ID CHEMBL1222059
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Proline and derivatives

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 114.15 ALogp: -0.9
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.1 Aromatic Rings: 1
Heavy Atoms: 8 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.18 MDCK Permeability: 0.00013336
Pgp-inhibitor: 0.001 Pgp-substrate: 0.091
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.101

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.168 Plasma Protein Binding (PPB): 10.91%
Volume Distribution (VD): 1.268 Fu: 92.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.14
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.123
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.407
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.145

ADMET: Excretion

Clearance (CL): 6.807 Half-life (T1/2): 0.413

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.234
Drug-inuced Liver Injury (DILI): 0.059 AMES Toxicity: 0.046
Rat Oral Acute Toxicity: 0.194 Maximum Recommended Daily Dose: 0.08
Skin Sensitization: 0.353 Carcinogencity: 0.383
Eye Corrosion: 0.017 Eye Irritation: 0.109
Respiratory Toxicity: 0.253
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.