CAS RN: 625375-83-9
XR9576
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260210 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS625375-83-9
- Purity/Analytical Methods: >99.0%
625375-83-9 / N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;trihydrate
Basic Information
CAS
625375-83-9
Multi CAS
Yes
Molecular Formula
C40H52N4O15S2
Molecular Weight
893.000000
Exact Mass
892.287059
InChI
InChI=1S/C38H38N4O6.2CH4O3S.3H2O/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27;2*1-5(2,3)4;;;/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43);2*1H3,(H,2,3,4);3*1H2
InChIKey
MNKRYFJEUQPYTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
28
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
12
H-bond donors
4
Molar refractivity
231.65
TPSA
314.49
LogP / Solubility
WLOGP
2.91
MLOGP
2.64
XLogP3
2.91
Consensus LogP
2.82
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.2
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)
-6.1
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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