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CAS 944153-47-3 SMER18 molecular structure lightbox
CAS RN: 944153-47-3

SMER18

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS944153-47-3
  • Purity/Analytical Methods: >99.0%
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944153-47-3 / 1-(4-chlorophenyl)-3-(3-hydroxyanilino)but-2-en-1-one

Standard CAS: 944153-47-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
944153-47-3
Multi CAS
Yes
Molecular Formula
C16H14CLNO2
Molecular Weight
287.740000
Exact Mass
287.071306
InChI
InChI=1S/C16H14ClNO2/c1-11(18-14-3-2-4-15(19)10-14)9-16(20)12-5-7-13(17)8-6-12/h2-10,18-19H,1H3/b11-9-
InChIKey
SNEQASFEVWLKOJ-LUAWRHEFSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.27
TPSA
49.33

LogP / Solubility

WLOGP
4.24
MLOGP
3.75
XLogP3
4.6
Consensus LogP
4.2
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
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
No
Log Kp (skin permeation)
-1.46

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
1.5

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