CAS RN: 59769-89-0
16,16-DIMETHYL PROSTAGLANDIN F2BETA
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS59769-89-0
- Purity/Analytical Methods: >99.0%
59769-89-0 / 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoic acid
Basic Information
CAS
59769-89-0
Multi CAS
Yes
Molecular Formula
C22H38O5
Molecular Weight
382.500000
Exact Mass
382.271924
InChI
InChI=1S/C22H38O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h6,8,12-13,16-20,23-25H,4-5,7,9-11,14-15H2,1-3H3,(H,26,27)/t16-,17-,18-,19-,20-/m1/s1
InChIKey
YMRWVEHSLXJOCD-LASHMREHSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.77
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
107.31
TPSA
97.99
LogP / Solubility
WLOGP
3.68
MLOGP
3.26
XLogP3
3.6
Consensus LogP
3.51
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.64
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)
-2.44
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
5
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