CAS RN: 583037-91-6
EC-17
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260406 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS583037-91-6
- Purity/Analytical Methods: >99.0%
583037-91-6 / (2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid
Basic Information
CAS
583037-91-6
Multi CAS
Yes
Molecular Formula
C42H36N10O10S
Molecular Weight
872.900000
Exact Mass
872.233659
InChI
InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(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,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1
InChIKey
ZMTAPBHUSYTHBY-PMERELPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
34
Fraction Csp3
0.17
Rotatable bonds
13
H-bond acceptors
15
H-bond donors
9
Molar refractivity
229.27
TPSA
310.33
LogP / Solubility
WLOGP
3.03
MLOGP
2.75
XLogP3
1.3
Consensus LogP
2.36
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-8.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
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
Yes
Log Kp (skin permeation)
-5.89
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
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