CAS RN: 299916-78-2
5H-Pyrrolo3,2-dpyrimidine, 7-bromo-4-(1,1-dimethylethoxy)-5-(phenylmethoxy)methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS299916-78-2
- Purity/Analytical Methods: >99.0%
299916-78-2 / 7-bromo-4-[(2-methylpropan-2-yl)oxy]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine
Basic Information
CAS
299916-78-2
Multi CAS
No
Molecular Formula
BC18H20O2Rn3
Molecular Weight
390.300000
Exact Mass
389.073890
InChI
InChI=1S/C18H20BrN3O2/c1-18(2,3)24-17-16-15(20-11-21-17)14(19)9-22(16)12-23-10-13-7-5-4-6-8-13/h4-9,11H,10,12H2,1-3H3
InChIKey
BFODJYCAHLRACJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
96.84
TPSA
49.17
LogP / Solubility
WLOGP
4.55
MLOGP
4.02
XLogP3
3.7
Consensus LogP
4.09
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87
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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