CAS RN: 57966-42-4
PROCTOLIN
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251207 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS57966-42-4
- Purity/Analytical Methods: >99.0%
57966-42-4 / (2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
Basic Information
CAS
57966-42-4
Multi CAS
Yes
Molecular Formula
C30H48N8O8
Molecular Weight
648.800000
Exact Mass
648.359511
InChI
InChI=1S/C30H48N8O8/c1-16(2)14-22(28(44)38-13-5-7-23(38)27(43)37-24(17(3)39)29(45)46)36-26(42)21(15-18-8-10-19(40)11-9-18)35-25(41)20(31)6-4-12-34-30(32)33/h8-11,16-17,20-24,39-40H,4-7,12-15,31H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,45,46)(H4,32,33,34)/t17-,20+,21+,22+,23+,24+/m1/s1
InChIKey
KKUPPLMEDQDAJX-UEHMALFGSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
17
H-bond acceptors
9
H-bond donors
9
Molar refractivity
169
TPSA
275.79
LogP / Solubility
WLOGP
-1.73
MLOGP
-1.47
XLogP3
-4.5
Consensus LogP
-2.57
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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