![CAS 651-48-9 10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/651-48-9.gif)
CAS RN: 651-48-9
10,13-dimethyl-17-oxo-3-sulfooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
Product Availability
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6 package records5 with current stock1 grade group
- Product code: starshine_CAS651-48-9
- Purity/Analytical Methods: >99.0%
651-48-9 / (10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) hydrogen sulfate
Basic Information
CAS
651-48-9
Multi CAS
Yes
Molecular Formula
C19H28O5S
Molecular Weight
368.500000
Exact Mass
368.165745
InChI
InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)
InChIKey
CZWCKYRVOZZJNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.84
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.13
TPSA
80.67
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
2.8
Consensus LogP
3.26
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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)
-2.34
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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- Product Code: starshine_CAS651-55-8
- Purity/Analytical method: >99.0%
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