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CAS 14982-12-8 1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL 3-GLUCURONIDE SODIUM SALT molecular structure lightbox
CAS RN: 14982-12-8

1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL 3-GLUCURONIDE SODIUM SALT

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Batchno.20251030 1mg In stock Shandong Inquiry
  • Product code: starshine_CAS14982-12-8
  • Purity/Analytical Methods: >99.0%
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14982-12-8 / 1,3,5[10]-ESTRATRIENE-3,17BETA-DIOL 3-GLUCURONIDE SODIUM SALT

Standard CAS: 14982-12-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14982-12-8
Multi CAS
No
Molecular Formula
C24H32NaO8
Molecular Weight
471.500000
Exact Mass
471.199487
SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O.[Na]
InChI
InChI=1S/C24H32O8.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;/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30);
InChIKey
QAAKKUWGHXAGFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
5
Molar refractivity
117.77
TPSA
136.68

LogP / Solubility

WLOGP
0.79
MLOGP
0.73
XLogP3
0.79
Consensus LogP
0.77
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-5.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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