CAS RN: 186692-44-4
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| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260428 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS186692-44-4
- Purity/Analytical Methods: >99.0%
186692-44-4 / 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
Basic Information
CAS
186692-44-4
Multi CAS
No
Molecular Formula
C19H26N6O
Molecular Weight
354.400000
Exact Mass
354.216809
SMILES
CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
InChI
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
InChIKey
BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
104.26
TPSA
87.89
LogP / Solubility
WLOGP
3.2
MLOGP
2.84
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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