CAS RN: 1454619-13-6
PU-H54
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250102 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1454619-13-6
- Purity/Analytical Methods: >99.0%
1454619-13-6 / 8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
Basic Information
CAS
1454619-13-6
Multi CAS
No
Molecular Formula
C18H19N5S
Molecular Weight
337.400000
Exact Mass
337.136117
SMILES
CC1=CC(=C(C=C1)SC2=NC3=C(N2)C(=N)N=CN3CCCC#C)C
InChI
InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11,19H,5-6,9H2,2-3H3,(H,21,22)
InChIKey
GPYXPUQPGWULJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
95.84
TPSA
70.35
LogP / Solubility
WLOGP
3.42
MLOGP
3.03
XLogP3
3.8
Consensus LogP
3.42
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
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
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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