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CAS 566-78-9 21-ACETOXYPREGNENOLONE molecular structure lightbox
CAS RN: 566-78-9

21-ACETOXYPREGNENOLONE

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Batch No.PackageAvailabilityInquiry
Batchno.20260306 10mg In stock Inquiry
  • Product code: starshine_CAS566-78-9
  • Purity/Analytical Methods: >99.0%
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566-78-9 / [2-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

Standard CAS: 566-78-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
566-78-9
Multi CAS
Yes
Molecular Formula
C23H34O4
Molecular Weight
374.500000
Exact Mass
374.245710
InChI
InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3
InChIKey
MDJRZSNPHZEMJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.84
TPSA
63.6

LogP / Solubility

WLOGP
4.06
MLOGP
3.59
XLogP3
4.1
Consensus LogP
3.92
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

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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