CAS RN: 52-39-1
ALDOSTERONE
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5 package records4 with current stock3 grade groups
- Product code: starshine_CAS52-39-1
- Purity/Analytical Methods: >99.0%
52-39-1 / (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
Basic Information
CAS
52-39-1
Multi CAS
Yes
Molecular Formula
C21H28O5
Molecular Weight
360.400000
Exact Mass
360.193674
InChI
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Physical Properties
Melting Point
166.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.76
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.07
TPSA
91.67
LogP / Solubility
WLOGP
1.85
MLOGP
1.64
XLogP3
1.1
Consensus LogP
1.53
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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