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CAS 148596-90-1 21-Hydroxy DeschloroMoMetasone Furoate (IMpurity) molecular structure lightbox
CAS RN: 148596-90-1

21-Hydroxy DeschloroMoMetasone Furoate (IMpurity)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260317 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS148596-90-1
  • Purity/Analytical Methods: >99.0%
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148596-90-1 / [(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

Standard CAS: 148596-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148596-90-1
Multi CAS
No
Molecular Formula
C27H31ClO7
Molecular Weight
503.000000
Exact Mass
502.175831
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)C5=CC=CO5)C)O)Cl)C
InChI
InChI=1S/C27H31ClO7/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,28)21(31)13-25(19,3)27(15,22(32)14-29)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,29,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
InChIKey
YPMHCASPTUZHRG-ZULDAHANSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
5
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
126.59
TPSA
114.04

LogP / Solubility

WLOGP
3.62
MLOGP
3.22
XLogP3
2.6
Consensus LogP
3.15
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
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)
-3.22

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
7.5

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