CAS RN: 186204-33-1
Lurasidone metabolite 14326
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.20260309 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS186204-33-1
- Purity/Analytical Methods: >99.0%
186204-33-1 / (1S,2S,6R,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Basic Information
CAS
186204-33-1
Multi CAS
No
Molecular Formula
C28H36N4O3S
Molecular Weight
508.700000
Exact Mass
508.250812
SMILES
C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@H]7C[C@@H]([C@H]6C5=O)[C@H](C7)O
InChI
InChI=1S/C28H36N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21-22,24-25,33H,1-2,5-6,9-16H2/t17-,18-,19-,21+,22-,24-,25+/m0/s1
InChIKey
JVTNTCYRWHASTQ-KBICSIMZSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
9
Fraction Csp3
0.68
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
139.64
TPSA
76.98
LogP / Solubility
WLOGP
3.23
MLOGP
2.88
XLogP3
3.8
Consensus LogP
3.3
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.53
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
10
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