CAS RN: 514-39-6
periplogenin
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS514-39-6
- Purity/Analytical Methods: >99.0%
514-39-6 / 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic Information
CAS
514-39-6
Multi CAS
Yes
Molecular Formula
C23H34O5
Molecular Weight
390.500000
Exact Mass
390.240624
InChI
InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1
InChIKey
QJPCKAJTLHDNCS-FBAXFMHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
103.19
TPSA
86.99
LogP / Solubility
WLOGP
2.72
MLOGP
2.42
XLogP3
1.1
Consensus LogP
2.08
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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![CAS 514-51-2 [1S-(1alpha,4alpha,7alpha)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/514-51-2.gif)
