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CAS 1454288-88-0 Rovazolac molecular structure lightbox
CAS RN: 1454288-88-0

Rovazolac

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250223 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1454288-88-0
  • Purity/Analytical Methods: >99.0%
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1454288-88-0 / ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate

Standard CAS: 1454288-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1454288-88-0
Multi CAS
No
Molecular Formula
C21H19F3N2O4S
Molecular Weight
452.400000
Exact Mass
452.101763
SMILES
CCOC(=O)CN1C(=CC(=N1)C(F)(F)F)C2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C
InChI
InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3
InChIKey
ZUMNJDGBYXHASJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
107.84
TPSA
78.26

LogP / Solubility

WLOGP
4.2
MLOGP
3.73
XLogP3
4.1
Consensus LogP
4.01
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

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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