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CAS 13796-49-1 9-Bromo-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 21-acetate molecular structure lightbox
CAS RN: 13796-49-1

9-Bromo-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione 21-acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13796-49-1
  • Purity/Analytical Methods: >99.0%
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13796-49-1 / [2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Standard CAS: 13796-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13796-49-1
Multi CAS
No
Molecular Formula
C24H31BrO6
Molecular Weight
495.400000
Exact Mass
494.130400
SMILES
CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3(C(C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)Br)C
InChI
InChI=1S/C24H31BrO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13?,17-,18-,19?,21-,22-,23-,24-/m0/s1
InChIKey
PLVGDQKUTWULDB-FBWUBCJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.31
TPSA
100.9

LogP / Solubility

WLOGP
2.89
MLOGP
2.58
XLogP3
3.2
Consensus LogP
2.89
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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