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CAS 942999-61-3 BICYCLO[2.2.2]OCTANE-1-ACETIC ACID, 4-[4-(4-AMINO-7,7-DIMETHYL-7H-PYRIMIDO[4,5-B][1,4]OXAZIN-6-YL)PHENYL]- molecular structure lightbox
CAS RN: 942999-61-3

BICYCLO[2.2.2]OCTANE-1-ACETIC ACID, 4-[4-(4-AMINO-7,7-DIMETHYL-7H-PYRIMIDO[4,5-B][1,4]OXAZIN-6-YL)PHENYL]-

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Batchno.20260408 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS942999-61-3
  • Purity/Analytical Methods: >99.0%
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942999-61-3 / 2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]-1-bicyclo[2.2.2]octanyl]acetic acid

Standard CAS: 942999-61-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
942999-61-3
Multi CAS
Yes
Molecular Formula
C24H28N4O3
Molecular Weight
420.500000
Exact Mass
420.216141
InChI
InChI=1S/C24H28N4O3/c1-22(2)19(28-18-20(25)26-14-27-21(18)31-22)15-3-5-16(6-4-15)24-10-7-23(8-11-24,9-12-24)13-17(29)30/h3-6,14H,7-13H2,1-2H3,(H,29,30)(H2,25,26,27)
InChIKey
VGPKUACRBMPJLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.86
TPSA
110.69

LogP / Solubility

WLOGP
4.42
MLOGP
3.91
XLogP3
4.4
Consensus LogP
4.24
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.54
Class (SILICOS-IT)
Insoluble

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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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