CAS RN: 516-37-0
CEREVISTEROL
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS516-37-0
- Purity/Analytical Methods: >99.0%
516-37-0 / 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Basic Information
CAS
516-37-0
Multi CAS
Yes
Molecular Formula
C28H46O3
Molecular Weight
430.700000
Exact Mass
430.344695
InChI
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3
InChIKey
ARXHRTZAVQOQEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
126.36
TPSA
60.69
LogP / Solubility
WLOGP
5.5
MLOGP
4.86
XLogP3
5.6
Consensus LogP
5.32
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.44
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
8
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2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
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![CAS 516-90-5 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/516-90-5.gif)
