CAS RN: 135038-57-2
Fasidotril
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260122 | 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS135038-57-2
- Purity/Analytical Methods: >99.0%
135038-57-2 / benzyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(1,3-benzodioxol-5-yl)propanoyl]amino]propanoate
Basic Information
CAS
135038-57-2
Multi CAS
No
Molecular Formula
C23H25NO6S
Molecular Weight
443.500000
Exact Mass
443.140259
SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC3=C(C=C2)OCO3)CSC(=O)C
InChI
InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)/t15-,19+/m0/s1
InChIKey
KKBIUAUSZKGNOA-HNAYVOBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
116.74
TPSA
90.93
LogP / Solubility
WLOGP
3.1
MLOGP
2.76
XLogP3
3.5
Consensus LogP
3.12
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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