CAS RN: 1610954-97-6
LX-2761
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.20250316 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1610954-97-6
- Purity/Analytical Methods: >99.0%
1610954-97-6 / N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
Basic Information
CAS
1610954-97-6
Multi CAS
No
Molecular Formula
C32H47N3O6S
Molecular Weight
601.800000
Exact Mass
601.318557
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)SC)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C
InChI
InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1
InChIKey
BNPZTRDIESRGTC-IXYVTWBDSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
5
Molar refractivity
166.3
TPSA
131.36
LogP / Solubility
WLOGP
2.32
MLOGP
2.09
XLogP3
2.5
Consensus LogP
2.3
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.06
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
No
Log Kp (skin permeation)
-4.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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