CAS RN: 334951-61-0
Nintedanib impurity I
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260323 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS334951-61-0
- Purity/Analytical Methods: >99.0%
334951-61-0 / methyl 2-hydroxy-3-[N-[4-[methyl-(2-piperazin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
Basic Information
CAS
334951-61-0
Multi CAS
No
Molecular Formula
C30H31N5O4
Molecular Weight
525.600000
Exact Mass
525.237604
InChI
InChI=1S/C30H31N5O4/c1-34(26(36)19-35-16-14-31-15-17-35)23-11-9-22(10-12-23)32-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39-2)18-25(24)33-29(27)37/h3-13,18,31,33,37H,14-17,19H2,1-2H3
InChIKey
DHQZZWWAHZVLDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.23
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
152.21
TPSA
110.26
LogP / Solubility
WLOGP
3.7
MLOGP
3.29
XLogP3
3.8
Consensus LogP
3.6
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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