ID: ALA376799

Max Phase: Preclinical

Molecular Formula: C8H17NO4

Molecular Weight: 191.23

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H17NO4/c1-2-4-6(11)8(13)7(12)5(3-10)9-4/h4-13H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1

Standard InChI Key:  AFRPVDHJWCJLNM-SLBCVNJHSA-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: 2

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa: 8.32

CX LogP: -1.95

CX LogD: -2.91

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.34

Np Likeness Score: 2.12

References

1. Kato A, Kato N, Adachi I, Hollinshead J, Fleet GW, Kuriyama C, Ikeda K, Asano N, Nash RJ..  (2007)  Isolation of glycosidase-inhibiting hyacinthacines and related alkaloids from Scilla socialis.,  70  (6): [PMID:17536859] [10.1021/np0700826]

Source

Source(1):

• Scientific Literature