ID: ALA104943

Max Phase: Phase

Molecular Formula: C2H7NO

Molecular Weight: 61.08

Molecule Type: Small molecule

Representations

Synonyms (1): Monoethanolamine
Synonyms from Alternative Forms(1):

Canonical SMILES:  NCCO

Standard InChI:  InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

Standard InChI Key:  HZAXFHJVJLSVMW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 61.08

Molecular Weight (Monoisotopic): 61.0528

AlogP: -1.06

#Rotatable Bonds: 1

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.55

CX LogP: -1.32

CX LogD: -3.42

Aromatic Rings: 0

Heavy Atoms: 4

QED Weighted: 0.41

Np Likeness Score: 1.04

References

1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD..  (2004)  Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter.,  14  (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020]

2. Zon G, Ludeman SM, Brandt JA, Boyd VL, Ozkan G, Egan W, Shao KL..  (1984)  NMR spectroscopic studies of intermediary metabolites of cyclophosphamide. A comprehensive kinetic analysis of the interconversion of cis- and trans-4-hydroxycyclophosphamide with aldophosphamide and the concomitant partitioning of aldophosphamide between irreversible fragmentation and reversible conjugation pathways.,  27  (4): [PMID:6708049] [10.1021/jm00370a008]

3. Bard B, Carrupt PA, Martel S..  (2009)  Lipophilicity of basic drugs measured by hydrophilic interaction chromatography.,  52  (10): [PMID:19397318] [10.1021/jm9003945]

4. Geldenhuys WJ, Allen DD, Lockman PR..  (2010)  3-D-QSAR and docking studies on the neuronal choline transporter.,  20  (16): [PMID:20637607] [10.1016/j.bmcl.2010.06.090]

5. PubChem BioAssay data set, 

6. Chen M, Vijay V, Shi Q, Liu Z, Fang H, Tong W..  (2011)  FDA-approved drug labeling for the study of drug-induced liver injury.,  16  (15-16): [PMID:21624500] [10.1016/j.drudis.2011.05.007]

7. Liu Z, Shi Q, Ding D, Kelly R, Fang H, Tong W..  (2011)  Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).,  7  (12): [PMID:22194678] [10.1371/journal.pcbi.1002310]

8. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

9. PubChem BioAssay data set, 

10. WHO Anatomical Therapeutic Chemical Classification, 

11. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• IMI-CARE SARS-CoV-2 Data