![CAS 81496-19-7 (4Z)-7-[(REL-1S,2S,5R)-5-((1,1′-BIPHENYL-4-YL)METHOXY)-2-(4-MORPHOLINYL)-3-OXOCYCLOPENTYL]-4-HEPTENOIC ACID CALCIUM SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2134383.gif)
CAS RN: 81496-19-7
(4Z)-7-[(REL-1S,2S,5R)-5-((1,1′-BIPHENYL-4-YL)METHOXY)-2-(4-MORPHOLINYL)-3-OXOCYCLOPENTYL]-4-HEPTENOIC ACID CALCIUM SALT
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260504 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS81496-19-7
- Purity/Analytical Methods: >99.0%
81496-19-7 / (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
Basic Information
CAS
81496-19-7
Multi CAS
Yes
Molecular Formula
C29H35NO5
Molecular Weight
477.600000
Exact Mass
477.251523
InChI
InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-/t25-,27-,29+/m0/s1
InChIKey
IOFUFYLETVNNRF-OSAZKUMMSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
134.99
TPSA
76.07
LogP / Solubility
WLOGP
4.73
MLOGP
4.2
XLogP3
1.6
Consensus LogP
3.51
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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