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CAS 298708-79-9 BAY41-4109 Racemic molecular structure lightbox
CAS RN: 298708-79-9

BAY41-4109 Racemic

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  • Product code: starshine_CAS298708-79-9
  • Purity/Analytical Methods: >99.0%
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298708-79-9 / methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate

Standard CAS: 298708-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
298708-79-9
Multi CAS
No
Molecular Formula
C18H13CLF3N3O2
Molecular Weight
395.800000
Exact Mass
395.064839
InChI
InChI=1S/C18H13ClF3N3O2/c1-8-14(18(26)27-2)15(11-4-3-9(20)5-12(11)19)25-17(24-8)16-13(22)6-10(21)7-23-16/h3-7,15H,1-2H3,(H,24,25)
InChIKey
FVNJBPMQWSIGJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.69
TPSA
63.58

LogP / Solubility

WLOGP
3.69
MLOGP
3.27
XLogP3
3.1
Consensus LogP
3.35
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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