ID: ALA95764

Max Phase: Preclinical

Molecular Formula: C3H8NO5P

Molecular Weight: 169.07

Molecule Type: Small molecule

Representations

Synonyms (1): 2-(Phosphonatomethylammonio)Acetate
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)CNCP(=O)(O)O

Standard InChI:  InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)

Standard InChI Key:  XDDAORKBJWWYJS-UHFFFAOYSA-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: 169.07

Molecular Weight (Monoisotopic): 169.0140

AlogP: -1.20

#Rotatable Bonds: 4

Polar Surface Area: 106.86

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -0.58

CX Basic pKa: 6.34

CX LogP: -3.10

CX LogD: -7.24

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.39

Np Likeness Score: 0.24

References

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Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix