ID: ALA449851

Max Phase: Preclinical

Molecular Formula: C8H17NO4

Molecular Weight: 191.23

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H17NO4/c1-4(11)2-5-7(12)8(13)6(3-10)9-5/h4-13H,2-3H2,1H3/t4?,5-,6-,7-,8-/m1/s1

Standard InChI Key:  SKCBFFYDHKQEQU-NMBMWNOXSA-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: 191.23

Molecular Weight (Monoisotopic): 191.1158

AlogP: -2.19

#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: 9.17

CX LogP: -2.41

CX LogD: -4.17

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.35

Np Likeness Score: 2.42

References

1. Asano N, Ikeda K, Kasahara M, Arai Y, Kizu H..  (2004)  Glycosidase-inhibiting pyrrolidines and pyrrolizidines with a long side chain in Scilla peruviana.,  67  (5): [PMID:15165148] [10.1021/np0499721]

Source

Source(1):

• Scientific Literature