Estrone-3-glucuronide

ID: ALA1232444

Cas Number: 2479-90-5

PubChem CID: 115255

Max Phase: Preclinical

Molecular Formula: C24H30O8

Molecular Weight: 446.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O

Standard InChI:  InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1

Standard InChI Key:  FJAZVHYPASAQKM-JBAURARKSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA1232444

   Estrone glucuronide

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

Calculated Properties

Molecular Weight: 446.50

Molecular Weight (Monoisotopic): 446.1941

AlogP: 1.38

#Rotatable Bonds: 3

Polar Surface Area: 133.52

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.30

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: -1.06

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: 1.99

References

1. Bossuyt X, Müller M, Hagenbuch B, Meier PJ..  (1996)  Polyspecific drug and steroid clearance by an organic anion transporter of mammalian liver.,  276  (1): [PMID:8786566]

2. Tamai I, Nozawa T, Koshida M, Nezu J, Sai Y, Tsuji A..  (2001)  Functional characterization of human organic anion transporting polypeptide B (OATP-B) in comparison with liver-specific OATP-C.,  18  (1): [PMID:11683238] [10.1023/a:1013077609227]

Source

Source(1):

• TP-search Transporter Database