ID: ALA464569

Max Phase: Preclinical

Molecular Formula: C7H15NO4

Molecular Weight: 177.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCC[C@H]1N[C@@H](CO)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5+,6+,7+/m1/s1

Standard InChI Key:  AGFACLQFIYFFOI-BWBBJGPYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 177.20

Molecular Weight (Monoisotopic): 177.1001

AlogP: -2.58

#Rotatable Bonds: 3

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.22

CX Basic pKa: 9.14

CX LogP: -2.83

CX LogD: -4.56

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.33

Np Likeness Score: 2.34

References

1. Asano N, Kato A, Miyauchi M, Kizu H, Kameda Y, Watson AA, Nash RJ, Fleet GW..  (1998)  Nitrogen-containing furanose and pyranose analogues from Hyacinthus orientalis.,  61  (5): [PMID:9599261] [10.1021/np9705726]

2. Yamashita T, Yasuda K, Kizu H, Kameda Y, Watson AA, Nash RJ, Fleet GW, Asano N..  (2002)  New polyhydroxylated pyrrolidine, piperidine, and pyrrolizidine alkaloids from Scilla sibirica.,  65  (12): [PMID:12502331] [10.1021/np020296h]

Source

Source(1):

• Scientific Literature