![CAS 209268-36-0 5-Heptenoic acid, 7-[(1R,2R,3S,5S)-2-[[(5-hydroxybenzo[b]thien-3-yl) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/209268-36-0.gif)
CAS RN: 209268-36-0
5-Heptenoic acid, 7-[(1R,2R,3S,5S)-2-[[(5-hydroxybenzo[b]thien-3-yl)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251104 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS209268-36-0
- Purity/Analytical Methods: >99.0%
209268-36-0 / (Z)-7-[(1R,2R,3S,5S)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
Basic Information
CAS
209268-36-0
Multi CAS
No
Molecular Formula
C25H31NO4S
Molecular Weight
441.600000
Exact Mass
441.197380
SMILES
CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)C3=CSC4=C3C=C(C=C4)O)C/C=C\CCCC(=O)O)C
InChI
InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1
InChIKey
ZXBHFWFKSIYJEK-MFJOXFORSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
123.47
TPSA
86.63
LogP / Solubility
WLOGP
5.59
MLOGP
4.95
XLogP3
5.2
Consensus LogP
5.25
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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- Product Code: SSC-099092
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![CAS 209286-63-5 2-(BROMOMETHYL)-4-CHLOROTHIENO[3,2-C]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/209286-63-5.gif)
