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CAS 1346602-50-3 DoMperidoneiMpurityE molecular structure lightbox
CAS RN: 1346602-50-3

DoMperidoneiMpurityE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1346602-50-3
  • Purity/Analytical Methods: >99.0%
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1346602-50-3 / 1-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzimidazol-2-one

Standard CAS: 1346602-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346602-50-3
Multi CAS
No
Molecular Formula
C32H34ClN7O3
Molecular Weight
600.100000
Exact Mass
599.241166
SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5N(C4=O)CCCN6C7=CC=CC=C7NC6=O
InChI
InChI=1S/C32H34ClN7O3/c33-22-11-12-27-25(21-22)35-31(42)40(27)23-13-19-36(20-14-23)15-5-17-38-28-9-3-4-10-29(28)39(32(38)43)18-6-16-37-26-8-2-1-7-24(26)34-30(37)41/h1-4,7-12,21,23H,5-6,13-20H2,(H,34,41)(H,35,42)
InChIKey
RGMCTMMMTSTPET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
27
Fraction Csp3
0.34
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
170.27
TPSA
105.75

LogP / Solubility

WLOGP
4.56
MLOGP
4.06
XLogP3
5
Consensus LogP
4.54
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
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)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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