Indospicine
PubChem CID: 108010
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Indospicine, 16377-00-7, l-6-amidinonorleucine, L-Indospicine, (2S)-2,7-diamino-7-iminoheptanoic acid, 6-Amidino-2-aminohexanoic acid, UNII-X29Q4D9671, INDOSPICINE [MI], X29Q4D9671, CHEBI:6253, DTXSID70167659, Heptanoic acid, 2,7-diamino-7-imino-, (S)-, (2S)-2,7-diamino-7-imino-heptanoic acid, L-.ALPHA.-AMINO-.EPSILON.-AMIDINOCAPROIC ACID, AC1Q5QLR, AC1L335Z, SCHEMBL1512880, DTXCID2090150, 2-amino-6-Carbamimidoylhexanoate, (2S)-2-amino-6-carbamimidoylhexanoic acid, C08288, L-ALPHA-AMINO-EPSILON-AMIDINOCAPROIC ACID, Q1661793 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | NC=N)CCCC[C@@H]C=O)O))N |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,7-diamino-7-iminoheptanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H15N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SILQDLDAWPQMEL-YFKPBYRVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.477 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.005 |
| Synonyms | indospicine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=N)N, CC(=O)O, CN |
| Compound Name | Indospicine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 173.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 173.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 173.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.4791607999999998 |
| Inchi | InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1 |
| Smiles | C(CCC(=N)N)C[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Integer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Indigofera Linnaei (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all