![CAS 1445847-37-9 4H-Pyrimido[6,1-a]isoquinolin-4-one, 9-(2-cyclopropylethynyl)-2-[(2S)-1,4-dioxan-2-ylmethoxy]-6,7-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1445847-37-9.gif)
CAS RN: 1445847-37-9
4H-Pyrimido[6,1-a]isoquinolin-4-one, 9-(2-cyclopropylethynyl)-2-[(2S)-1,4-dioxan-2-ylmethoxy]-6,7-dihydro-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1445847-37-9
- Purity/Analytical Methods: >99.0%
1445847-37-9 / 9-(2-cyclopropylethynyl)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Basic Information
CAS
1445847-37-9
Multi CAS
No
Molecular Formula
C22H22N2O4
Molecular Weight
378.400000
Exact Mass
378.157957
SMILES
C1CC1C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5
InChI
InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1
InChIKey
IRBAWVGZNJIROV-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
103.29
TPSA
62.58
LogP / Solubility
WLOGP
2.02
MLOGP
1.8
XLogP3
2.4
Consensus LogP
2.07
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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