CAS RN: 1654820-87-7
Dihydrodiol Ibrutinib
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250717 | 5mg / 10mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1654820-87-7
- Purity/Analytical Methods: >99.0%
1654820-87-7 / 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
Basic Information
CAS
1654820-87-7
Multi CAS
No
Molecular Formula
C25H26N6O4
Molecular Weight
474.500000
Exact Mass
474.201553
SMILES
C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1
InChIKey
NWKPMPRXJGMTKQ-DIAVIDTQSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
129.63
TPSA
139.62
LogP / Solubility
WLOGP
2.38
MLOGP
2.13
XLogP3
1.7
Consensus LogP
2.07
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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