CAS RN: 170365-25-0
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250116 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS170365-25-0
- Purity/Analytical Methods: >99.0%
170365-25-0 / [3-[bis(4-hydroxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]indol-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
Basic Information
CAS
170365-25-0
Multi CAS
No
Molecular Formula
C36H37ClN4O3
Molecular Weight
609.200000
Exact Mass
608.255419
SMILES
CN(C)CCN1C2=CC=CC=C2C(=C1C(=O)N3CCN(CC3)C4=CC=CC=C4Cl)C(C5=CC=C(C=C5)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C36H37ClN4O3/c1-38(2)19-24-41-31-9-5-3-7-29(31)34(33(25-11-15-27(42)16-12-25)26-13-17-28(43)18-14-26)35(41)36(44)40-22-20-39(21-23-40)32-10-6-4-8-30(32)37/h3-18,33,42-43H,19-24H2,1-2H3
InChIKey
HESAJCAYRSKRSG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
27
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
177.22
TPSA
72.18
LogP / Solubility
WLOGP
6.41
MLOGP
5.69
XLogP3
6.7
Consensus LogP
6.27
Log S (ESOL)
-7.58
Class (ESOL)
Insoluble
Log S (Ali)
-9.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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