ID: ALA2074943

Max Phase: Preclinical

Molecular Formula: C18H26N4O8S

Molecular Weight: 458.49

Molecule Type: Small molecule

Representations

Synonyms (1): Acetaminophen glutathione
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)Nc1ccc(O)cc1.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C10H17N3O6S.C8H9NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-6(10)9-7-2-4-8(11)5-3-7/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);2-5,11H,1H3,(H,9,10)/t5-,6-;/m0./s1

Standard InChI Key:  CEUQDICRKKCOJF-GEMLJDPKSA-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.49

Molecular Weight (Monoisotopic): 458.1471

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Chen C, Hennig GE, Manautou JE..  (2003)  Hepatobiliary excretion of acetaminophen glutathione conjugate and its derivatives in transport-deficient (TR-) hyperbilirubinemic rats.,  31  (1): [PMID:12756215] [10.1124/dmd.31.6.798]

Source

Source(1):

• TP-search Transporter Database