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CAS 3863-59-0 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(dihydrogen phosphate) molecular structure lightbox
CAS RN: 3863-59-0

11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-(dihydrogen phosphate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250904 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3863-59-0
  • Purity/Analytical Methods: >99.0%
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3863-59-0 / [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] dihydrogen phosphate

Standard CAS: 3863-59-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3863-59-0
Multi CAS
Yes
Molecular Formula
C21H31O8P
Molecular Weight
442.400000
Exact Mass
442.175655
InChI
InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)
InChIKey
BGSOJVFOEQLVMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
106.05
TPSA
141.36

LogP / Solubility

WLOGP
1.9
MLOGP
1.7
Consensus LogP
1.2
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly 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)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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