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CAS 544678-85-5 MMP-13 Inhibitor molecular structure lightbox
CAS RN: 544678-85-5

MMP-13 Inhibitor

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 1mg / 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS544678-85-5
  • Purity/Analytical Methods: >99.0%
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544678-85-5 / 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

Standard CAS: 544678-85-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
544678-85-5
Multi CAS
No
Molecular Formula
C22F2H20N4O2
Molecular Weight
410.400000
Exact Mass
410.155432
InChI
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKey
PYFRREJCFXFNRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
106.65
TPSA
83.98

LogP / Solubility

WLOGP
3.23
MLOGP
2.87
XLogP3
3.3
Consensus LogP
3.13
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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