CAS RN: 1445846-30-9
GPR84 antagonist 8
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1445846-30-9
- Purity/Analytical Methods: >99.0%
1445846-30-9 / 2-(1,4-dioxan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Basic Information
CAS
1445846-30-9
Multi CAS
No
Molecular Formula
C23H23N3O5
Molecular Weight
421.400000
Exact Mass
421.163771
SMILES
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)OCC5=CC=CC=N5
InChI
InChI=1S/C23H23N3O5/c27-23-25-22(31-15-19-14-28-9-10-29-19)12-21-20-5-4-18(11-16(20)6-8-26(21)23)30-13-17-3-1-2-7-24-17/h1-5,7,11-12,19H,6,8-10,13-15H2
InChIKey
KSGKMLVYIUJQMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
112.26
TPSA
84.7
LogP / Solubility
WLOGP
2.23
MLOGP
1.99
XLogP3
1.5
Consensus LogP
1.91
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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