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CAS 1453208-66-6 ASP5878 molecular structure lightbox
CAS RN: 1453208-66-6

ASP5878

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4 package records4 with current stock2 grade groups
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Batchno.20250513 1ml In stock Inquiry
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  • Product code: starshine_CAS1453208-66-6
  • Purity/Analytical Methods: >99.0%
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1453208-66-6 / 2-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol

Standard CAS: 1453208-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1453208-66-6
Multi CAS
No
Molecular Formula
C18H19F2N5O4
Molecular Weight
407.400000
Exact Mass
407.140510
SMILES
COC1=CC(=C(C(=C1F)COC2=CN=C(N=C2)NC3=CN(N=C3)CCO)F)OC
InChI
InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)
InChIKey
VDZZYOJYLLNBTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
98.42
TPSA
103.55

LogP / Solubility

WLOGP
2.28
MLOGP
2.03
XLogP3
1.2
Consensus LogP
1.84
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-3.58

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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