Natural Product: ENC000579

NPs Basic Information

Download MOL File
Name
1-Pyrrolidinamine
Molecular Formula C4H10N2
IUPAC Name*
pyrrolidin-1-amine
SMILES
C1CCN(C1)N
InChI
InChI=1S/C4H10N2/c5-6-3-1-2-4-6/h1-5H2
InChIKey
SBMSLRMNBSMKQC-UHFFFAOYSA-N
Synonyms
1-Aminopyrrolidine; pyrrolidin-1-amine; 16596-41-1; 1-Pyrrolidinamine; N-Aminopyrrolidine; Pyrrolidine, 1-amino-; aminopyrrolidine; DF424U7HM6; NSC-80647; pyrrolidin-1-ylamine; pyrrolidylamine; NSC80647; NSC 80647; UNII-DF424U7HM6; DTXSID40168052; ALBB-032445; MFCD07368381; ZINC19167244; AKOS003582850; DB-005671; BB 0218179; FT-0601174; P2560; A26943; EN300-201007; F13227; 596A411; A810683; J-524150
CAS 16596-41-1
PubChem CID 27946
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolidines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Pyrrolidines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 86.14 ALogp: -0.6
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 29.3 Aromatic Rings: 1
Heavy Atoms: 6 QED Weighted: 0.431

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.498 MDCK Permeability: 0.00002310
Pgp-inhibitor: 0.004 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.524 Plasma Protein Binding (PPB): 6.09%
Volume Distribution (VD): 1.368 Fu: 87.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.094 CYP1A2-substrate: 0.258
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.818
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.087
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.736
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.261

ADMET: Excretion

Clearance (CL): 8.092 Half-life (T1/2): 0.663

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.834
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.177
Rat Oral Acute Toxicity: 0.863 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.812 Carcinogencity: 0.966
Eye Corrosion: 0.99 Eye Irritation: 0.979
Respiratory Toxicity: 0.975
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001349 0.289 D0N3PE 0.267
ENC001303 0.239 D0Y2CJ 0.255
ENC000244 0.233 D0L0MK 0.193
ENC000731 0.231 D0X0WU 0.193
ENC000885 0.231 D0Q4YK 0.189
ENC000817 0.222 D00YZA 0.179
ENC000895 0.219 D09FJB 0.169
ENC000183 0.214 D01UUD 0.169
ENC001201 0.214 D0E1XL 0.167
ENC001453 0.208 D04QLR 0.164
*Note: the compound similarity was calculated by RDKIT.