CAS RN: 910661-33-5
EC-17 (disodiuM salt)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250821 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS910661-33-5
- Purity/Analytical Methods: >99.0%
910661-33-5 / disodium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[(3'-hydroxy-6'-oxido-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethylamino]-5-oxopentanoate
Basic Information
CAS
910661-33-5
Multi CAS
Yes
Molecular Formula
C42H34N10NA2O10S
Molecular Weight
916.800000
Exact Mass
916.197547
InChI
InChI=1S/C42H36N10O10S.2Na/c43-40-51-35-34(37(57)52-40)48-23(19-47-35)18-46-21-3-1-20(2-4-21)36(56)50-30(38(58)59)11-12-33(55)44-13-14-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42;;/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H,44,55)(H,50,56)(H,58,59)(H2,45,49,63)(H3,43,47,51,52,57);;/q;2*+1/p-2/t30-;;/m0../s1
InChIKey
DDZCXWNVKVTDID-ARIINYJRSA-L
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
34
Fraction Csp3
0.17
Rotatable bonds
13
H-bond acceptors
16
H-bond donors
8
Molar refractivity
224.67
TPSA
310.79
LogP / Solubility
WLOGP
-5.01
MLOGP
-4.32
XLogP3
-5.01
Consensus LogP
-4.78
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-11.87
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
8.5
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