CAS RN: 69413-73-6
9,11-DIOXO-15S-HYDROXY-PROST-13E-EN-1-OIC ACID
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS69413-73-6
- Purity/Analytical Methods: >99.0%
69413-73-6 / 7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
Basic Information
CAS
69413-73-6
Multi CAS
Yes
Molecular Formula
C20H32O5
Molecular Weight
352.500000
Exact Mass
352.224974
InChI
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,21H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+/m0/s1
InChIKey
KJWZYMMLVHIVSU-IYCNHOCDSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.75
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.24
TPSA
91.67
LogP / Solubility
WLOGP
3.68
MLOGP
3.26
XLogP3
3.7
Consensus LogP
3.55
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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