4-hydroxy-estrone

ID: ALA1743300

Chembl Id: CHEMBL1743300

Cas Number: 3131-23-5

PubChem CID: 9971251

Product Number: H136220

Max Phase: Preclinical

Molecular Formula: C18H22O3

Molecular Weight: 286.37

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 4-Hydroxy-Estrone | 4-Hydroxyestrone | 4-Hydroxyestrone|3131-23-5|4-Hydroxy Estrone|3,4-Dihydroxyestra-1,3,5(10)-trien-17-one|(8R,9S,13S,14S)-3,4-Dihydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one|CHEBI:87602|3MN57C55S2|3,4-dihydroxy-estra-1,3,5(10)-trien-17-one|(8R,9S,13S,14S)-3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one|3,4-dihydroxy-1,3,5(10)-estratrien-17-one|ESTRA-1,3,5(10)-TRIEN-17-ONE, 3,4-DIHYDROXY-|UNIIShow More⌵

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O

Standard InChI:  InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1

Standard InChI Key:  XQZVQQZZOVBNLU-QDTBLXIISA-N

Alternative Forms

1. Parent:

   

   ALA1743300

   4-Hydroxyestrone

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: 286.37

Molecular Weight (Monoisotopic): 286.1569

AlogP: 3.52

#Rotatable Bonds: ┄

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.69

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 4.00

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 2.17

References

1.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

2.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

3. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature