CAS RN: 189059-71-0
Lapaquistat
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250117 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS189059-71-0
- Purity/Analytical Methods: >99.0%
189059-71-0 / 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
Basic Information
CAS
189059-71-0
Multi CAS
No
Molecular Formula
C31H39ClN2O8
Molecular Weight
603.100000
Exact Mass
602.239494
SMILES
CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC)CO
InChI
InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1
InChIKey
HDGUKVZPMPJBFK-LEAFIULHSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
157.11
TPSA
125.84
LogP / Solubility
WLOGP
4.3
MLOGP
3.83
XLogP3
3.2
Consensus LogP
3.78
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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