CAS RN: 2648641-36-3
TPX-0131
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250307 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2648641-36-3
- Purity/Analytical Methods: >99.0%
2648641-36-3 / (18S)-18-(difluoromethyl)-13-fluoro-7,7-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
Basic Information
CAS
2648641-36-3
Multi CAS
No
Molecular Formula
C21H20F3N5O3
Molecular Weight
447.400000
Exact Mass
447.151824
SMILES
CC1(COC2=C(CN3[C@@H](COC4=CN5C(=C(C=N5)C(=O)N1)N=C43)C(F)F)C=C(C=C2)F)C
InChI
InChI=1S/C21H20F3N5O3/c1-21(2)10-32-15-4-3-12(22)5-11(15)7-28-14(17(23)24)9-31-16-8-29-18(26-19(16)28)13(6-25-29)20(30)27-21/h3-6,8,14,17H,7,9-10H2,1-2H3,(H,27,30)/t14-/m0/s1
InChIKey
ILAMRXVQSGVCJX-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.9
TPSA
80.99
LogP / Solubility
WLOGP
2.8
MLOGP
2.5
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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