CAS RN: 55028-72-3
(±)-Cloprostenol sodium salt
Product Availability
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5 package records1 with current stock3 grade groups
- Product code: starshine_CAS55028-72-3
- Purity/Analytical Methods: >99.0%
55028-72-3 / (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
Basic Information
CAS
55028-72-3
Multi CAS
Yes
Molecular Formula
C22H29CLO6
Molecular Weight
424.900000
Exact Mass
424.165266
InChI
InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/m1./s1
InChIKey
IFEJLMHZNQJGQU-KXXGZHCCSA-M
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
4
Molar refractivity
110.95
TPSA
107.22
LogP / Solubility
WLOGP
3.2
MLOGP
2.84
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.04
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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