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CAS 54024-22-5 Desogestrel molecular structure lightbox
CAS RN: 54024-22-5

Desogestrel

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12 package records8 with current stock3 grade groups
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  • Product code: ICTD4163
  • Purity/Analytical Methods: >98.0%(HPLC)
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54024-22-5 / (8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

Standard CAS: 54024-22-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
54024-22-5
Multi CAS
Yes
Molecular Formula
C22H30O
Molecular Weight
310.500000
Exact Mass
310.229666
InChI
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
InChIKey
RPLCPCMSCLEKRS-BPIQYHPVSA-N

Physical Properties

Melting Point
109-110ºC 109-110 °C 109.5 °C
Boiling Point
428ºC
Physical Description
Solid
Appearance
Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
94.63
TPSA
20.23

LogP / Solubility

WLOGP
4.87
MLOGP
4.3
XLogP3
4.9
Consensus LogP
4.69
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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