CAS RN: 53016-31-2
DEACETYLNORGESTIMATE (25 MG) ((E)- AND (Z)-17-DEACETYL NORGESTIMATE MIXTURE)
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS53016-31-2
- Purity/Analytical Methods: >99.0%
53016-31-2 / (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
Basic Information
CAS
53016-31-2
Multi CAS
Yes
Molecular Formula
C21H29NO2
Molecular Weight
327.500000
Exact Mass
327.219829
InChI
InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKey
ISHXLNHNDMZNMC-XUDSTZEESA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.76
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.71
TPSA
52.82
LogP / Solubility
WLOGP
4.14
MLOGP
3.66
XLogP3
3.6
Consensus LogP
3.8
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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