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CAS 15087-01-1 1,3,5[10]-ESTRATRIEN-3-OL-17-ONE 3-GLUCURONIDE SODIUM SALT molecular structure lightbox
CAS RN: 15087-01-1

1,3,5[10]-ESTRATRIEN-3-OL-17-ONE 3-GLUCURONIDE SODIUM SALT

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260315 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS15087-01-1
  • Purity/Analytical Methods: >99.0%
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15087-01-1 / sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

Standard CAS: 15087-01-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15087-01-1
Multi CAS
No
Molecular Formula
C24H29NaO8
Molecular Weight
468.500000
Exact Mass
468.176012
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O.[Na+]
InChI
InChI=1S/C24H30O8.Na/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);/q;+1/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+;/m1./s1
InChIKey
PBULYLQKWDXDFZ-QHIGSJCSSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
3
Molar refractivity
108.38
TPSA
136.35

LogP / Solubility

WLOGP
-2.95
MLOGP
-2.56
XLogP3
-2.95
Consensus LogP
-2.82
Log S (ESOL)
-0.82
Class (ESOL)
Very soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P273, P280, P318, P391, P405, and P501

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