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CAS 313474-59-8 9α-BroMobudesonide molecular structure lightbox
CAS RN: 313474-59-8

9α-BroMobudesonide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251006 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS313474-59-8
  • Purity/Analytical Methods: >99.0%
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313474-59-8 / (1S,2S,4R,8S,9S,11S,12R,13S)-12-bromo-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

Standard CAS: 313474-59-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
313474-59-8
Multi CAS
Yes
Molecular Formula
C25H33BRO6
Molecular Weight
509.400000
Exact Mass
508.146050
InChI
InChI=1S/C25H33BrO6/c1-4-5-21-31-20-11-17-16-7-6-14-10-15(28)8-9-22(14,2)24(16,26)18(29)12-23(17,3)25(20,32-21)19(30)13-27/h8-10,16-18,20-21,27,29H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22-,23-,24-,25+/m0/s1
InChIKey
KSJCBAYFDFDDEM-QRXHXLOESA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.76
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
121.03
TPSA
93.06

LogP / Solubility

WLOGP
3.23
MLOGP
2.88
XLogP3
3.6
Consensus LogP
3.24
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

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)
-3.53

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
8

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