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CAS 290814-68-5 PBOX-6 molecular structure lightbox
CAS RN: 290814-68-5

PBOX-6

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250223 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS290814-68-5
  • Purity/Analytical Methods: >99.0%
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290814-68-5 / (6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate

Standard CAS: 290814-68-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
290814-68-5
Multi CAS
No
Molecular Formula
C25H20N2O3
Molecular Weight
396.400000
Exact Mass
396.147393
InChI
InChI=1S/C25H20N2O3/c1-26(2)25(28)30-24-21-14-8-16-27(21)20-13-5-6-15-22(20)29-23(24)19-12-7-10-17-9-3-4-11-18(17)19/h3-16H,1-2H3
InChIKey
SOIZAFVNIXAZFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
117.33
TPSA
43.7

LogP / Solubility

WLOGP
5.55
MLOGP
4.9
XLogP3
4.8
Consensus LogP
5.08
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
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)
-1.2

Drug-likeness / Medicinal Chemistry

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

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