CAS RN: 161753-49-7
Nsc670365
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251103 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS161753-49-7
- Purity/Analytical Methods: >99.0%
161753-49-7 / (16R,17R)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
Basic Information
CAS
161753-49-7
Multi CAS
No
Molecular Formula
C22H24O5
Molecular Weight
368.400000
Exact Mass
368.162374
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@@H]([C@H](O4)C)C
InChI
InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12-/m1/s1
InChIKey
HQVBDUZROQMWRN-VXGBXAGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
103.8
TPSA
65.74
LogP / Solubility
WLOGP
4.53
MLOGP
4.01
XLogP3
4.2
Consensus LogP
4.25
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
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)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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