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CAS 807-38-5 6-alpha,9-alpha-difluoro-11-beta,16-alpha,17-alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione molecular structure lightbox
CAS RN: 807-38-5

6-alpha,9-alpha-difluoro-11-beta,16-alpha,17-alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione

  • Product code: SSC-189404
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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 807-38-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

807-38-5 / (6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 807-38-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
807-38-5
Multi CAS
Yes
Molecular Formula
C21F2H26O6
Molecular Weight
412.400000
Exact Mass
412.169745
InChI
InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1
InChIKey
UUOUOERPONYGOS-CLCRDYEYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
97.07
TPSA
115.06

LogP / Solubility

WLOGP
0.57
MLOGP
0.53
XLogP3
1.1
Consensus LogP
0.73
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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