CAS RN: 2147701-33-3
I-CBP112 (hydrochloride)
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.20260510 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2147701-33-3
- Purity/Analytical Methods: >99.0%
2147701-33-3 / 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
Basic Information
CAS
2147701-33-3
Multi CAS
No
Molecular Formula
C27H37ClN2O5
Molecular Weight
505.000000
Exact Mass
504.239100
SMILES
CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC.Cl
InChI
InChI=1S/C27H36N2O5.ClH/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19;/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3;1H/t19-;/m0./s1
InChIKey
NZYYXGVOYOZTHZ-FYZYNONXSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
139.15
TPSA
60.47
LogP / Solubility
WLOGP
4.64
MLOGP
4.12
XLogP3
4.64
Consensus LogP
4.47
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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