CAS RN: 88467-45-2
FACTOR XIIA SUBSTRATE DIHYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251113 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS88467-45-2
- Purity/Analytical Methods: >99.0%
88467-45-2 / 4-[[1-[[1-[2-[[1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Basic Information
CAS
88467-45-2
Multi CAS
Yes
Molecular Formula
C34H39N5O9
Molecular Weight
661.700000
Exact Mass
661.274778
InChI
InChI=1S/C34H39N5O9/c1-19-16-30(43)48-27-18-23(11-12-24(19)27)37-25(17-22-8-5-4-6-9-22)32(45)38-33(46)26-10-7-15-39(26)34(47)21(3)36-31(44)20(2)35-28(40)13-14-29(41)42/h4-6,8-9,11-12,16,18,20-21,25-26,37H,7,10,13-15,17H2,1-3H3,(H,35,40)(H,36,44)(H,41,42)(H,38,45,46)/t20-,21-,25-,26-/m0/s1
InChIKey
IGKPQFYMWKQDQS-KCXKOMAXSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
5
Molar refractivity
174.74
TPSA
204.22
LogP / Solubility
WLOGP
1.63
MLOGP
1.49
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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