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CAS 450348-85-3 AVE-3085 molecular structure lightbox
CAS RN: 450348-85-3

AVE-3085

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS450348-85-3
  • Purity/Analytical Methods: >99.0%
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450348-85-3 / N-(2,3-dihydro-1H-inden-2-yl)-2,2-difluoro-1,3-benzodioxole-5-carboxamide

Standard CAS: 450348-85-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
450348-85-3
Multi CAS
Yes
Molecular Formula
C17F2H13NO3
Molecular Weight
317.290000
Exact Mass
317.086350
InChI
InChI=1S/C17H13F2NO3/c18-17(19)22-14-6-5-12(9-15(14)23-17)16(21)20-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,20,21)
InChIKey
OKCJNSDIVCXYAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.75
TPSA
47.56

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
3.8
Consensus LogP
3.09
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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