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CAS 1427049-21-5 Brexpiprazole-d8 molecular structure lightbox
CAS RN: 1427049-21-5

Brexpiprazole-d8

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260601 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1427049-21-5
  • Purity/Analytical Methods: >99.0%
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1427049-21-5 / 7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one

Standard CAS: 1427049-21-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1427049-21-5
Multi CAS
No
Molecular Formula
C25H27N3O2S
Molecular Weight
441.600000
Exact Mass
441.232612
SMILES
[2H]C1(C(N(C(C(N1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)([2H])[2H])([2H])[2H])C4=C5C=CSC5=CC=C4)([2H])[2H])[2H]
InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)/i12D2,13D2,14D2,15D2
InChIKey
ZKIAIYBUSXZPLP-DHNBGMNGSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
19
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
129.78
TPSA
48.57

LogP / Solubility

WLOGP
4.72
MLOGP
4.19
XLogP3
4.7
Consensus LogP
4.54
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H351 (50%): Suspected of causing cancer [Warning Carcinogenicity] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (50%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501

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