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CAS 137174-25-5 1,2-Dehydrobudesonide molecular structure lightbox
CAS RN: 137174-25-5

1,2-Dehydrobudesonide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS137174-25-5
  • Purity/Analytical Methods: >99.0%
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137174-25-5 / (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

Standard CAS: 137174-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137174-25-5
Multi CAS
No
Molecular Formula
C25H36O6
Molecular Weight
432.500000
Exact Mass
432.251189
SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
InChI
InChI=1S/C25H36O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h10,16-18,20-22,26,28H,4-9,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
InChIKey
UEXJIOHTZFZGOQ-KWVAZRHASA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.84
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.96
TPSA
93.06

LogP / Solubility

WLOGP
2.94
MLOGP
2.62
XLogP3
2.3
Consensus LogP
2.62
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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