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CAS 640-87-9 21-(Acetyloxy)-17-hydroxypregn-4-ene-3,20-dione molecular structure lightbox
CAS RN: 640-87-9

21-(Acetyloxy)-17-hydroxypregn-4-ene-3,20-dione

  • Product code: SSC-173790
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 640-87-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

640-87-9 / [2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Standard CAS: 640-87-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
640-87-9
Multi CAS
Yes
Molecular Formula
C23H32O5
Molecular Weight
388.500000
Exact Mass
388.224974
InChI
InChI=1S/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKey
HPAKILCZTKWIFK-JZTHCNPZSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
103.3
TPSA
80.67

LogP / Solubility

WLOGP
3.38
MLOGP
3
XLogP3
2.5
Consensus LogP
2.96
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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