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CAS 613260-13-2 AVE5688 molecular structure lightbox
CAS RN: 613260-13-2

AVE5688

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS613260-13-2
  • Purity/Analytical Methods: >99.0%
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613260-13-2 / 4-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]-3-(trifluoromethoxy)benzoic acid

Standard CAS: 613260-13-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
613260-13-2
Multi CAS
No
Molecular Formula
C16H8CLF5N2O5
Molecular Weight
438.690000
Exact Mass
438.004190
InChI
InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
InChIKey
NWQGDIBCFLDHDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
87.94
TPSA
104.73

LogP / Solubility

WLOGP
4.18
MLOGP
3.7
XLogP3
4.5
Consensus LogP
4.13
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

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
2.5

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