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CAS 161115-59-9 Desisobutyryl Ciclesonide molecular structure lightbox
CAS RN: 161115-59-9

Desisobutyryl Ciclesonide

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  • Product code: starshine_CAS161115-59-9
  • Purity/Analytical Methods: >99.0%
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161115-59-9 / (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

Standard CAS: 161115-59-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
161115-59-9
Multi CAS
No
Molecular Formula
C28H38O6
Molecular Weight
470.600000
Exact Mass
470.266839
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O
InChI
InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKey
OXPLANUPKBHPMS-ZXBNPROVSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
124.53
TPSA
93.06

LogP / Solubility

WLOGP
3.5
MLOGP
3.11
XLogP3
3.7
Consensus LogP
3.44
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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