CAS RN: 627034-85-9
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250416 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS627034-85-9
- Purity/Analytical Methods: >99.0%
627034-85-9 / 4-[[3-[[3,5-bis[(2,4-disulfophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonic acid
Basic Information
CAS
627034-85-9
Multi CAS
Yes
Molecular Formula
C41H32N6O29S8
Molecular Weight
1329.300000
Exact Mass
1327.897938
InChI
InChI=1S/C41H32N6O29S8.8Na/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76;;;;;;;;/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;;;/q;8*+1/p-8
InChIKey
KCBZSNWCUJBMHF-UHFFFAOYSA-F
Computed Properties
Structural Parameters
Heavy atom count
84
Aromatic heavy atom count
36
Rotatable bonds
18
H-bond acceptors
21
H-bond donors
14
Molar refractivity
281.62
TPSA
592.49
LogP / Solubility
WLOGP
2.31
MLOGP
2.17
XLogP3
-2
Consensus LogP
0.83
Log S (ESOL)
-8.67
Class (ESOL)
Insoluble
Log S (Ali)
-12.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.19
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
5.5
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